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

• ChemBase ID: 287239
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O=C(c1c[nH]c2c1ccc(OC)c2)O
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2C(=O)O
• InChI: InChI=1S/C10H9NO3/c1-14-6-2-3-7-8(10(12)13)5-11-9(7)4-6/h2-5,11H,1H3,(H,12,13)
• InChIKey: LPBGVZVDBKMWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 6-methoxy-1H-indole-3-carboxylic acid
• Synonyms: 6-Methoxy-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 90924-43-9
• PubChem SID: 180672770
• PubChem CID: 17750956

CALCULATED PROPERTIES

• Acid pKa: 3.5230176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39761552
• LogD (pH = 7.4): -1.7964634
• Log P: 1.5719194
• Molar Refractivity: 50.8639 cm^3
• Polarizability: 20.378384 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%