5-methoxy-3-phenyl-1H-indole-2-carboxylic acid

• ChemBase ID: 193616
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)O
• InChI: InChI=1S/C16H13NO3/c1-20-11-7-8-13-12(9-11)14(15(17-13)16(18)19)10-5-3-2-4-6-10/h2-9,17H,1H3,(H,18,19)
• InChIKey: XXBOTXOFJPOAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-phenyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-3-phenyl-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164249526
• PubChem CID: 906593

CALCULATED PROPERTIES

• Acid pKa: 3.5735514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2182838
• LogD (pH = 7.4): -0.2129403
• Log P: 3.1391459
• Molar Refractivity: 75.8776 cm^3
• Polarizability: 31.376963 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds