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

• ChemBase ID: 15642
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1ccc2c(c1)n(c(c2)C(=O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H15NO3/c1-21-14-8-6-12(7-9-14)11-18-15-5-3-2-4-13(15)10-16(18)17(19)20/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: UDFMDSBCVQSAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800899
• PubChem SID: 160978949
• PubChem CID: 22394425

CALCULATED PROPERTIES

• Acid pKa: 3.381638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3349477
• LogD (pH = 7.4): 0.032585774
• Log P: 3.4400697
• Molar Refractivity: 80.2507 cm^3
• Polarizability: 31.744223 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false