methyl 3-(phenylthio)-1H-indole-2-carboxylate
Basic information
- CAS
116757-24-5- Standard SMILES
COC(=O)c1[nH]c2ccccc2c1Sc1ccccc1- InChIKey
ZFFZRQNMJVPVBG-UHFFFAOYSA-N- Molecular formula
- C16H13NO2S
- Average molar mass
- 283.3 g/mol
- Monoisotopic mass
- 283.06669983
Names & identifiers
- Preferred name
- methyl 3-(phenylthio)-1H-indole-2-carboxylate
- IUPAC
- methyl 3-phenylsulfanyl-1H-indole-2-carboxylate
Names & synonyms
methyl 3-(phenylthio)-1H-indole-2-carboxylate116757-24-5Methyl 3-(phenylsulfanyl)-1H-indole-2-carboxylatemethyl 3-phenylsulfanyl-1H-indole-2-carboxylate3PhS-2IndolCOOMeMLS001199056BDBM2282CHEMBL286404cid_454848SCHEMBL5798445ZFFZRQNMJVPVBG-UHFFFAOYSA-NDTXSID301331304
Show more names
HMS2878K125Cl3PhS-2IndolCONH2 inhibitor 9aAKOS001855505CCG-139958DA-15108SMR000563162MLS-0329611.00013-(Phenylthio)indole-2-carboxylic acid, methyl ester
Database identifiers
- CAS
116757-24-5- PubChem CID
- 454848
- DTXSID
DTXSID301331304- ChEMBL
CHEMBL286404- Nikkaji
- J548.740D
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 343
Experimental & physicochemical properties
Solubility0.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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