2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid

C17H15NO3S — CID 3810088

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C17H15NO3S/c19-16(18-10-9-12-5-1-3-7-14(12)18)11-22-15-8-4-2-6-13(15)17(20)21/h1-8H,9-11H2,(H,20,21)
InChIKeyLEBUKXMEKYOCML-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.07
Rot. Bonds4

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 3810088) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID3810088
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C17H15NO3S/c19-16(18-10-9-12-5-1-3-7-14(12)18)11-22-15-8-4-2-6-13(15)17(20)21/h1-8H,9-11H2,(H,20,21)
InChIKeyLEBUKXMEKYOCML-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic 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-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid (CID 3810088) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is LEBUKXMEKYOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-16(18-10-9-12-5-1-3-7-14(12)18)11-22-15-8-4-2-6-13(15)17(20)21/h1-8H,9-11H2,(H,20,21).
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 3810088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).