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

• ChemBase ID: 311787
• Molecular Formular: C17H15NO2S
• Molecular Mass: 297.3715
• Monoisotopic Mass: 297.08234973
• SMILES: n1(cc(c2c1cccc2)SCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H15NO2S/c19-17(20)12-21-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10,12H2,(H,19,20)
• InChIKey: AWNSSDYXGNZKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-1H-indol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-benzylindol-3-yl)sulfanyl]acetic acid
• Synonyms: [(1-benzyl-1H-indol-3-yl)thio]acetic acid

Database IDs

• CAS Number: 524035-97-0
• MDL Number: MFCD03410208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5707028
• LogD (pH = 7.4): 0.83676744
• Log P: 3.8150237
• Molar Refractivity: 85.6449 cm^3
• Polarizability: 34.154602 Å^3
• Polar Surface Area: 42.23 Å^2