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

• ChemBase ID: 17075
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c12c(cc(n1C)C(=O)O)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-12-9-4-3-8(15-2)5-7(9)6-10(12)11(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: PLXRUBZTKAYNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1-methylindole-2-carboxylic acid
• Synonyms: 5-Methoxy-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 59908-54-2
• MDL Number: MFCD01417858
• PubChem SID: 160980382
• PubChem CID: 647460

CALCULATED PROPERTIES

• Acid pKa: 3.3894818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3820319
• LogD (pH = 7.4): -1.6899536
• Log P: 1.7155967
• Molar Refractivity: 55.6381 cm^3
• Polarizability: 22.1393 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds