3-formyl-5-methoxy-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 120150
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C(=O)O)C=O
• Canonical SMILES: O=Cc1c(C(=O)O)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C12H11NO4/c1-13-10-4-3-7(17-2)5-8(10)9(6-14)11(13)12(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: JCHYYYMUOBZKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214503
• PubChem CID: 4777849

CALCULATED PROPERTIES

• Acid pKa: 4.2802825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18507764
• LogD (pH = 7.4): -1.5491618
• Log P: 1.428099
• Molar Refractivity: 62.2221 cm^3
• Polarizability: 24.056524 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds