1H-Indole-2-carboxylic acid, 5-chloro-3-(phenylthio)-, methyl ester
Basic information
- CAS
148473-24-9- Standard SMILES
COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1- InChIKey
KTNJDRXZRDQUKW-UHFFFAOYSA-N- Molecular formula
- C16H12ClNO2S
- Average molar mass
- 317.8 g/mol
- Monoisotopic mass
- 317.0277275
Names & identifiers
- Preferred name
- 1H-Indole-2-carboxylic acid, 5-chloro-3-(phenylthio)-, methyl ester
- IUPAC
- methyl 5-chloro-3-phenylsulfanyl-1H-indole-2-carboxylate
Names & synonyms
methyl 5-chloro-3-(phenylsulfanyl)-1H-indole-2-carboxylate5Cl3PhS-2IndolCOOMe148473-24-9methyl 5-chloro-3-phenylsulfanyl-1H-indole-2-carboxylate1H-Indole-2-carboxylic acid, 5-chloro-3-(phenylthio)-, methyl esterCHEMBL24273BDBM2283SCHEMBL8938425DTXSID503324045Cl3PhS-2IndolCONH2 inhibitor 9b5-Chloro-3-(phenylthio)-2-indolecarboxylic acid, methyl ester
Database identifiers
- CAS
148473-24-9- PubChem CID
- 454849
- DTXSID
DTXSID50332404- ChEMBL
CHEMBL24273- Nikkaji
- J548.741B
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 375
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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