3-(4-methoxyphenyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 811214
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c(c2ccccc2[nH]1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1c([nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H13NO3/c1-20-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)17-15(14)16(18)19/h2-9,17H,1H3,(H,18,19)
• InChIKey: YMCBOVUBWVQGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1H-indole-2-carboxylic acid
• Synonyms: 3-(4-METHOXY-PHENYL)-1H-INDOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 70794-11-5

CALCULATED PROPERTIES

• Acid pKa: 3.5742285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2189364
• LogD (pH = 7.4): -0.21271281
• Log P: 3.1391459
• Molar Refractivity: 75.8776 cm^3
• Polarizability: 31.376648 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%