Cas no 21987-27-9 (1H-Indole-5-carboxylic acid, 2,3-dimethyl-, methyl ester)

1H-Indole-5-carboxylic acid, 2,3-dimethyl-, methyl ester is a substituted indole derivative with a methyl ester functional group at the 5-position and methyl substituents at the 2- and 3-positions. This compound is of interest in organic synthesis and pharmaceutical research due to its structural features, which serve as a versatile intermediate for further derivatization. The methyl ester enhances solubility in organic solvents, facilitating reactions such as hydrolysis or transesterification. The dimethyl substitution pattern may influence reactivity and steric hindrance, making it useful for selective modifications. Its well-defined structure ensures consistency in synthetic applications, particularly in the development of indole-based bioactive molecules.
1H-Indole-5-carboxylic acid, 2,3-dimethyl-, methyl ester structure
21987-27-9 structure
Product Name:1H-Indole-5-carboxylic acid, 2,3-dimethyl-, methyl ester
CAS No:21987-27-9
MF:C12H13NO2
MW:203.237123250961
MDL:MFCD06520938
CID:1026723
PubChem ID:11344717
Update Time:2025-06-08

1H-Indole-5-carboxylic acid, 2,3-dimethyl-, methyl ester Chemical and Physical Properties

Names and Identifiers

    • 2,3-dimethyl-1H-Indole-5-carboxylic acid methyl ester
    • Methyl 2,3-dimethyl-1H-indole-5-carboxylate
    • 1H-Indole-5-carboxylic acid, 2,3-diMethyl-, Methyl ester
    • AK-64723
    • ANW-57172
    • CTK8B7392
    • KB-100222
    • methyl 2,3-dimethylindole-5-carboxylate
    • 1127AB
    • SY032054
    • AM20030365
    • ST24025145
    • MFCD06520938
    • 21987-27-9
    • SCHEMBL18941101
    • DTXSID00462987
    • CS-0153593
    • Methyl2,3-dimethyl-1H-indole-5-carboxylate
    • AKOS002314616
    • Y10613
    • DS-15617
    • DB-360647
    • 1H-Indole-5-carboxylic acid, 2,3-dimethyl-, methyl ester
    • MDL： MFCD06520938
    • Inchi： 1S/C12H13NO2/c1-7-8(2)13-11-5-4-9(6-10(7)11)12(14)15-3/h4-6,13H,1-3H3
    • InChI Key： NFVUZOSPLNRNFF-UHFFFAOYSA-N
    • SMILES： O(C)C(C1C=CC2=C(C=1)C(C)=C(C)N2)=O

Computed Properties

  • Exact Mass: 203.094628657g/mol
  • Monoisotopic Mass: 203.094628657g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 254
  • 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
  • Topological Polar Surface Area: 42.1
  • XLogP3: 2.7

Experimental Properties

  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 357.7±37.0 °C at 760 mmHg
  • Flash Point: 170.1±26.5 °C
  • Vapor Pressure: 0.0±0.8 mmHg at 25°C

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