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

C10H9NO2S — CID 158535283

IUPAC2-(sulfanylmethyl)-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c(CS)[nH]c2ccccc12
InChIInChI=1S/C10H9NO2S/c12-10(13)9-6-3-1-2-4-7(6)11-8(9)5-14/h1-4,11,14H,5H2,(H,12,13)
InChIKeyDMUVJUSXTOETKV-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.30
Rot. Bonds2

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

2-(sulfanylmethyl)-1H-indole-3-carboxylic acid (PubChem CID 158535283) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(sulfanylmethyl)-1H-indole-3-carboxylic acid
PubChem CID158535283
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-(sulfanylmethyl)-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c(CS)[nH]c2ccccc12
InChIInChI=1S/C10H9NO2S/c12-10(13)9-6-3-1-2-4-7(6)11-8(9)5-14/h1-4,11,14H,5H2,(H,12,13)
InChIKeyDMUVJUSXTOETKV-UHFFFAOYSA-N
XLogP2.30
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-1H-indole-3-carboxylic acid
CID 105456001
2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid
CID 134158506
2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
9H-carbazole;carbonic acid
CID 67577328
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099
benzoic acid;9H-carbazole
CID 162147282
9H-carbazole;propanoic acid
CID 68841226
1-(2-butyl-1H-indol-3-yl)-2,2,2-trifluoroethanone
CID 67690251
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
2-chloro-9H-carbazole-1-carboxylic acid
CID 174862025

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid (CID 158535283) is 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid is O=C(O)c1c(CS)[nH]c2ccccc12.
What is the InChIKey of 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid?
The InChIKey is DMUVJUSXTOETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c12-10(13)9-6-3-1-2-4-7(6)11-8(9)5-14/h1-4,11,14H,5H2,(H,12,13).
What are the key properties of 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid?
2-(sulfanylmethyl)-1H-indole-3-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 158535283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).