Basic information
- Standard SMILES
COC(=O)c1cccc(Sc2c(C)[nH]c3cc(C#N)ccc23)c1- InChIKey
RREWPONXRXHWMK-UHFFFAOYSA-N- Molecular formula
- C18H14N2O2S
- Average molar mass
- 322.4 g/mol
Names & identifiers
- Preferred name
- 3-(6-Cyano-2-methyl-1H-indol-3-ylsulfanyl)-benzoic acid methyl ester
- IUPAC
- methyl 3-[(6-cyano-2-methyl-1H-indol-3-yl)sulfanyl]benzoate
Names & synonyms
SCHEMBL670823RREWPONXRXHWMK-UHFFFAOYSA-N3-(6-Cyano-2-methyl-1H-indol-3-ylsulfanyl)-benzoic acid methyl ester
Database identifiers
- PubChem CID
- 66765015
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 91.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 489
Related reactions
2 records
Compound notes
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