Cas no 1033693-00-3 (Benzyl 1-methyl-1h-indole-3-carboxylate)

Benzyl 1-methyl-1H-indole-3-carboxylate is a synthetic indole derivative with applications in pharmaceutical and organic synthesis. Its structure features a benzyl ester group at the 3-position and a methyl substituent on the nitrogen of the indole ring, enhancing its stability and reactivity. This compound serves as a versatile intermediate for the preparation of biologically active molecules, particularly in the development of indole-based pharmacophores. Its ester functionality allows for further derivatization, while the methyl group improves solubility and handling. The product is characterized by high purity and consistent performance, making it suitable for research and industrial-scale synthesis. Proper storage under inert conditions is recommended to maintain its integrity.
Benzyl 1-methyl-1h-indole-3-carboxylate structure
1033693-00-3 structure
Product Name:Benzyl 1-methyl-1h-indole-3-carboxylate
CAS No:1033693-00-3
MF:C17H15NO2
MW:265.306504487991
MDL:MFCD07307872
CID:1136949
PubChem ID:40518197
Update Time:2025-05-19

Benzyl 1-methyl-1h-indole-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Benzyl 1-methyl-1h-indole-3-carboxylate
    • 1033693-00-3
    • benzyl 1-methylindole-3-carboxylate
    • 1-Methyl-1H-indole-3-carboxylic acid benzyl ester
    • MFCD07307872
    • MDL: MFCD07307872
    • Inchi: 1S/C17H15NO2/c1-18-11-15(14-9-5-6-10-16(14)18)17(19)20-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
    • InChI Key: NNRZJAKOLVVMNN-UHFFFAOYSA-N
    • SMILES: O(CC1C=CC=CC=1)C(C1=CN(C)C2C=CC=CC=21)=O

Computed Properties

  • Exact Mass: 265.110279g/mol
  • Monoisotopic Mass: 265.110279g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 4
  • Complexity: 338
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 265.31g/mol
  • XLogP3: 3.3
  • Topological Polar Surface Area: 31.2?2

Experimental Properties

  • Density: 1.1±0.1 g/cm3
  • Boiling Point: 434.1±20.0 °C at 760 mmHg
  • Flash Point: 216.3±21.8 °C
  • Vapor Pressure: 0.0±1.0 mmHg at 25°C

Benzyl 1-methyl-1h-indole-3-carboxylate Security Information

Benzyl 1-methyl-1h-indole-3-carboxylate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
abcr
AB465577-10 mg
1-Methyl-1H-indole-3-carboxylic acid benzyl ester; .
1033693-00-3
10mg
€139.00 2023-04-21
abcr
AB465577-10mg
1-Methyl-1H-indole-3-carboxylic acid benzyl ester; .
1033693-00-3
10mg
€139.00 2025-04-22

Additional information on Benzyl 1-methyl-1h-indole-3-carboxylate

Benzyl 1-methyl-1H-indole-3-carboxylate (CAS No. 1033693-00-3): A Comprehensive Overview

Benzyl 1-methyl-1H-indole-3-carboxylate, identified by the Chemical Abstracts Service registry number CAS No. 1033693-00-3, is a significant compound in the realm of pharmaceutical chemistry and medicinal research. This compound, characterized by its benzyl ester and indole core structure, has garnered attention due to its potential applications in drug development and synthetic chemistry. The indole moiety, a prominent feature in numerous bioactive molecules, contributes to the compound's pharmacological relevance, making it a subject of extensive interest among researchers.

The structural framework of Benzyl 1-methyl-1H-indole-3-carboxylate consists of a benzyl group attached to the carboxylate functionality of a methylated indole ring. This configuration not only imparts unique chemical properties but also opens up diverse synthetic pathways for further derivatization. The presence of the methyl group at the 1-position of the indole ring enhances its metabolic stability and influences its interaction with biological targets, making it a valuable scaffold for designing novel therapeutic agents.

In recent years, there has been a surge in research focusing on indole derivatives due to their broad spectrum of biological activities. Benzyl 1-methyl-1H-indole-3-carboxylate has been explored for its potential role in various pharmacological contexts. Studies have highlighted its significance in modulating enzyme activity and interacting with specific protein receptors. For instance, research indicates that derivatives of this compound may exhibit inhibitory effects on certain enzymes involved in inflammatory pathways, suggesting its therapeutic potential in managing chronic inflammatory conditions.

Moreover, the benzyl ester group in Benzyl 1-methyl-1H-indole-3-carboxylate provides a versatile handle for further chemical modifications. This feature allows researchers to explore diverse functionalization strategies, enabling the synthesis of structurally diverse analogs with tailored pharmacological properties. The ability to modify both the indole core and the benzyl ester segment offers a rich ground for developing new drug candidates targeting various diseases.

Recent advancements in computational chemistry and molecular modeling have further accelerated the exploration of Benzyl 1-methyl-1H-indole-3-carboxylate. These techniques have enabled researchers to predict binding affinities and interactions with biological targets with high precision. Such insights are crucial for rational drug design, allowing for the optimization of lead compounds before they enter preclinical testing. The integration of computational methods with experimental validation has streamlined the drug discovery process, making compounds like Benzyl 1-methyl-1H-indole-3-carboxylate more accessible for therapeutic development.

The pharmaceutical industry has shown particular interest in indole derivatives due to their well-documented biological activities. Benzyl 1-methyl-1H-indole-3-carboxylate is no exception, with preliminary studies suggesting its potential utility in addressing neurological disorders. The indole scaffold is known to interact with neurotransmitter systems, making it a promising candidate for developing treatments targeting conditions such as depression and cognitive dysfunction. Further research is needed to fully elucidate its mechanism of action and therapeutic efficacy.

Synthetic methodologies play a pivotal role in the accessibility and scalability of Benzyl 1-methyl-1H-indole-3-carboxylate. Recent reports have highlighted innovative synthetic routes that enhance yield and purity while minimizing environmental impact. These advancements are in line with the growing emphasis on sustainable chemistry practices within the pharmaceutical sector. By optimizing synthetic protocols, researchers can ensure a steady supply of high-quality material for both academic and industrial applications.

The role of Benzyl 1-methyl-1H-indole-3-carboxylate in medicinal chemistry extends beyond isolated applications; it serves as a building block for more complex molecules. Its structural features allow for seamless integration into larger scaffolds, facilitating the development of multi-target drugs. Such combinatorial approaches are increasingly favored in modern drug discovery due to their ability to address multiple aspects of a disease simultaneously, potentially leading to more effective treatments.

In conclusion, Benzyl 1-methyl-1H-indole-3-carboxylate (CAS No. 1033693-00-3) represents a fascinating compound with significant potential in pharmaceutical research. Its unique structural attributes, combined with recent advancements in synthetic and computational chemistry, position it as a valuable asset in the quest for novel therapeutic agents. As research continues to uncover new applications and refine synthetic methodologies, this compound is poised to play an increasingly important role in addressing various medical challenges.

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