2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid

• ChemBase ID: 233053
• Molecular Formular: C17H15NO3S
• Molecular Mass: 313.3709
• Monoisotopic Mass: 313.07726435
• SMILES: N1(c2c(CC1)cccc2)C(=O)CSc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCC(=O)N1CCc2c1cccc2
• InChI: 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)
• InChIKey: LEBUKXMEKYOCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD04634186
• PubChem SID: 164288963
• PubChem CID: 3810088

CALCULATED PROPERTIES

• Acid pKa: 3.3945103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6711292
• LogD (pH = 7.4): -0.640345
• Log P: 2.7639518
• Molar Refractivity: 87.0081 cm^3
• Polarizability: 33.13002 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%