1-benzyl-1H-indole-5-carboxylic acid

• ChemBase ID: 59678
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n1(c2c(cc1)cc(C(=O)O)cc2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ccn2Cc1ccccc1
• InChI: InChI=1S/C16H13NO2/c18-16(19)14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)
• InChIKey: IHPNBWHNSYQPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-benzylindole-5-carboxylic acid
• Synonyms: 1-Benzyl-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11108892
• PubChem SID: 162064441
• PubChem CID: 28284460

CALCULATED PROPERTIES

• Acid pKa: 3.9779804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1471062
• LogD (pH = 7.4): 0.5061765
• Log P: 3.6777399
• Molar Refractivity: 73.91 cm^3
• Polarizability: 29.24163 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false