7-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 15607
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1ccc2c(c1OC)[nH]c(c2)C(=O)O
• Canonical SMILES: COc1cccc2c1[nH]c(c2)C(=O)O
• InChI: InChI=1S/C10H9NO3/c1-14-8-4-2-3-6-5-7(10(12)13)11-9(6)8/h2-5,11H,1H3,(H,12,13)
• InChIKey: WYPRTJYUDCZXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-methoxy-1H-indole-2-carboxylic acid
• Synonyms: 7-Methoxy-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 24610-33-1
• MDL Number: MFCD06800927
• PubChem SID: 160978914
• PubChem CID: 168187

CALCULATED PROPERTIES

• Acid pKa: 3.6291137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3753435
• LogD (pH = 7.4): -1.84072
• Log P: 1.4919206
• Molar Refractivity: 50.7414 cm^3
• Polarizability: 20.385172 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false