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

• ChemBase ID: 811213
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(cc2ccccc2n1c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1c(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H13NO3/c1-20-13-8-6-12(7-9-13)17-14-5-3-2-4-11(14)10-15(17)16(18)19/h2-10H,1H3,(H,18,19)
• InChIKey: KBXWLAQHWUNMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 300365-79-1

CALCULATED PROPERTIES

• Acid pKa: 3.5548365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4346577
• LogD (pH = 7.4): 0.015282922
• Log P: 3.3735552
• Molar Refractivity: 85.735 cm^3
• Polarizability: 30.672552 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%