1-[(4-cyanophenyl)methyl]-1H-indole-2-carboxylic acid

• ChemBase ID: 15641
• Molecular Formular: C17H12N2O2
• Molecular Mass: 276.28938
• Monoisotopic Mass: 276.08987763
• SMILES: c1ccc2c(c1)n(c(c2)C(=O)O)Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Cn1c(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H12N2O2/c18-10-12-5-7-13(8-6-12)11-19-15-4-2-1-3-14(15)9-16(19)17(20)21/h1-9H,11H2,(H,20,21)
• InChIKey: LRYAZCDJSGRWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-cyanophenyl)methyl]-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-[(4-cyanophenyl)methyl]indole-2-carboxylic acid
• Synonyms: 1-(4-Cyanobenzyl)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06800449
• PubChem SID: 160978948
• PubChem CID: 11087029

CALCULATED PROPERTIES

• Acid pKa: 3.381638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3487152
• LogD (pH = 7.4): 0.04635323
• Log P: 3.4538372
• Molar Refractivity: 79.5091 cm^3
• Polarizability: 31.060108 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false