4,5,6-trimethoxy-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 17402
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: c12c(n(c(c2)C(=O)O)C)cc(c(c1OC)OC)OC
• Canonical SMILES: COc1cc2c(c(c1OC)OC)cc(n2C)C(=O)O
• InChI: InChI=1S/C13H15NO5/c1-14-8-6-10(17-2)12(19-4)11(18-3)7(8)5-9(14)13(15)16/h5-6H,1-4H3,(H,15,16)
• InChIKey: GJGNEPDUPVGUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethoxy-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,5,6-trimethoxy-1-methylindole-2-carboxylic acid
• Synonyms: 4,5,6-Trimethoxy-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD03848073
• PubChem SID: 160980709
• PubChem CID: 907320

CALCULATED PROPERTIES

• Acid pKa: 3.4214911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.666755
• LogD (pH = 7.4): -1.9971284
• Log P: 1.4002541
• Molar Refractivity: 68.5645 cm^3
• Polarizability: 27.206793 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false