4-methoxy-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 30739
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(n(c2c(c1)c(OC)ccc2)C)C(=O)O
• Canonical SMILES: COc1cccc2c1cc(n2C)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-12-8-4-3-5-10(15-2)7(8)6-9(12)11(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: IYZATCSNWKJWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-methoxy-1-methylindole-2-carboxylic acid
• Synonyms: 4-Methoxy-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06589823
• PubChem SID: 160994046
• PubChem CID: 3159578

CALCULATED PROPERTIES

• Acid pKa: 3.4165204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3561713
• LogD (pH = 7.4): -1.6830837
• Log P: 1.7155967
• Molar Refractivity: 55.6381 cm^3
• Polarizability: 22.14308 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false