5-methoxy-1,3-dimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 30373
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: n1(c(c(c2c1ccc(c2)OC)C)C(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c(n2C)C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-7-9-6-8(16-3)4-5-10(9)13(2)11(7)12(14)15/h4-6H,1-3H3,(H,14,15)
• InChIKey: YIJZWIPPIODAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-dimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1,3-dimethylindole-2-carboxylic acid
• Synonyms: 5-Methoxy-1,3-dimethyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD03011749
• PubChem SID: 160993680
• PubChem CID: 6486834

CALCULATED PROPERTIES

• Acid pKa: 3.2381277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.012383036
• LogD (pH = 7.4): -1.2094712
• Log P: 2.229018
• Molar Refractivity: 60.6793 cm^3
• Polarizability: 23.903475 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