3-formyl-5,6-dimethoxy-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 120149
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: n1(c(c(c2c1cc(c(c2)OC)OC)C=O)C(=O)O)C
• Canonical SMILES: COc1cc2c(cc1OC)c(c(n2C)C(=O)O)C=O
• InChI: InChI=1S/C13H13NO5/c1-14-9-5-11(19-3)10(18-2)4-7(9)8(6-15)12(14)13(16)17/h4-6H,1-3H3,(H,16,17)
• InChIKey: PIFAAUWXUPQVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-5,6-dimethoxy-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-formyl-5,6-dimethoxy-1-methylindole-2-carboxylic acid
• Synonyms: 3-formyl-5,6-dimethoxy-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 162214502
• PubChem CID: 4777803

CALCULATED PROPERTIES

• Acid pKa: 4.281348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.028406195
• LogD (pH = 7.4): -1.7060665
• Log P: 1.2704277
• Molar Refractivity: 68.6853 cm^3
• Polarizability: 26.59489 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds