4,6-dimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 17077
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12c([nH]c(c2)C(=O)O)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)cc2c1cc([nH]2)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-15-6-3-8-7(10(4-6)16-2)5-9(12-8)11(13)14/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: GDCKIKSQIWWVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,6-dimethoxy-1H-indole-2-carboxylic acid
• Synonyms: 4,6-Dimethoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664473
• PubChem SID: 160980384
• PubChem CID: 3159579

CALCULATED PROPERTIES

• Acid pKa: 3.6299827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5321764
• LogD (pH = 7.4): -1.9980892
• Log P: 1.3342493
• Molar Refractivity: 57.2046 cm^3
• Polarizability: 22.910929 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false