2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid

C16H13NO2S — CID 134158506

IUPAC2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c(CSc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H13NO2S/c18-16(19)15-12-8-4-5-9-13(12)17-14(15)10-20-11-6-2-1-3-7-11/h1-9,17H,10H2,(H,18,19)
InChIKeyFWGVWIWKNAWIBH-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.16
Rot. Bonds4

About 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid

2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid (PubChem CID 134158506) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid
PubChem CID134158506
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c(CSc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H13NO2S/c18-16(19)15-12-8-4-5-9-13(12)17-14(15)10-20-11-6-2-1-3-7-11/h1-9,17H,10H2,(H,18,19)
InChIKeyFWGVWIWKNAWIBH-UHFFFAOYSA-N
XLogP4.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(sulfanylmethyl)-1H-indole-3-carboxylic acid
CID 158535283
2-(2-aminoethyl)-1H-indole-3-carboxylic acid
CID 105456001
3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole
CID 16661463
2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167
2-phenylsulfanyl-3-(phenylsulfanylmethyl)-1H-indole
CID 102323349
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
9H-carbazole;carbonic acid
CID 67577328
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099
3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 90645721

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid (CID 134158506) is 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid is O=C(O)c1c(CSc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid?
The InChIKey is FWGVWIWKNAWIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16(19)15-12-8-4-5-9-13(12)17-14(15)10-20-11-6-2-1-3-7-11/h1-9,17H,10H2,(H,18,19).
What are the key properties of 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid?
2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 134158506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).