Cas no 646038-04-2 (1H-Indole, 5-bromo-3-ethyl-2-methyl-)
646038-04-2 structure
Product Name:1H-Indole, 5-bromo-3-ethyl-2-methyl-
CAS No:646038-04-2
MF:C11H12BrN
MW:238.123682022095
CID:422296
PubChem ID:45920847
Update Time:2025-04-19
1H-Indole, 5-bromo-3-ethyl-2-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Indole, 5-bromo-3-ethyl-2-methyl-
- 5-bromo-3-ethyl-2-methyl-1H-indole
- AKOS000445807
- AQ-086/43483682
- DTXSID70672612
- 646038-04-2
-
- Inchi： 1S/C11H12BrN/c1-3-9-7(2)13-11-5-4-8(12)6-10(9)11/h4-6,13H,3H2,1-2H3
- InChI Key： NEFHRVZPQPSWDG-UHFFFAOYSA-N
- SMILES： BrC1C=CC2=C(C=1)C(CC)=C(C)N2
Computed Properties
- Exact Mass: 237.01536
- Monoisotopic Mass: 237.015
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 183
- 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: 15.8A^2
- XLogP3: 3.9
Experimental Properties
- PSA: 15.79
1H-Indole, 5-bromo-3-ethyl-2-methyl- Related Literature
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
-
Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
-
Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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