2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid

C16H13NO2S — CID 687308

IUPAC2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H13NO2S/c18-14(19)10-20-16-12-8-4-5-9-13(12)17-15(16)11-6-2-1-3-7-11/h1-9,17H,10H2,(H,18,19)
InChIKeyVCEILAWWSHXJIN-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.01
Rot. Bonds4

About 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid

2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid (PubChem CID 687308) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid
PubChem CID687308
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H13NO2S/c18-14(19)10-20-16-12-8-4-5-9-13(12)17-15(16)11-6-2-1-3-7-11/h1-9,17H,10H2,(H,18,19)
InChIKeyVCEILAWWSHXJIN-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid (CID 687308) is 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid?
The InChIKey is VCEILAWWSHXJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-14(19)10-20-16-12-8-4-5-9-13(12)17-15(16)11-6-2-1-3-7-11/h1-9,17H,10H2,(H,18,19).
What are the key properties of 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid?
2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 687308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).