4-methoxy-1H-indole-3-carboxylic acid

• ChemBase ID: 801049
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1c(c2c(cccc2[nH]1)OC)C(=O)O
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C(=O)O
• InChI: InChI=1S/C10H9NO3/c1-14-8-4-2-3-7-9(8)6(5-11-7)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: CWWWWJZMLMUDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 4-methoxy-1H-indole-3-carboxylic acid
• Synonyms: 4-Methoxy-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 203937-50-2

CALCULATED PROPERTIES

• Acid pKa: 3.4906003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4287902
• LogD (pH = 7.4): -1.8062519
• Log P: 1.5719194
• Molar Refractivity: 50.8639 cm^3
• Polarizability: 20.382809 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%