4,6,7-trimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 250679
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: c12[nH]c(cc1c(cc(c2OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)c(c2c1cc([nH]2)C(=O)O)OC
• InChI: InChI=1S/C12H13NO5/c1-16-8-5-9(17-2)11(18-3)10-6(8)4-7(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)
• InChIKey: QVCJMJQXKVYHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,6,7-trimethoxy-1H-indole-2-carboxylic acid
• Synonyms: 4,6,7-trimethoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664454
• PubChem SID: 164306589
• PubChem CID: 3892087

CALCULATED PROPERTIES

• Acid pKa: 3.6570914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6636746
• LogD (pH = 7.4): -2.1456652
• Log P: 1.176578
• Molar Refractivity: 63.6678 cm^3
• Polarizability: 25.455132 Å^3
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%