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

• ChemBase ID: 119407
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)C=O)C(=O)OC
• Canonical SMILES: COc1cc2[nH]c(c(c2cc1OC)C=O)C(=O)OC
• InChI: InChI=1S/C13H13NO5/c1-17-10-4-7-8(6-15)12(13(16)19-3)14-9(7)5-11(10)18-2/h4-6,14H,1-3H3
• InChIKey: AJSNVHJAMCDCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107573
• PubChem CID: 907235

CALCULATED PROPERTIES

• Acid pKa: 9.216424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3925725
• LogD (pH = 7.4): 1.3868794
• Log P: 1.3926457
• Molar Refractivity: 68.5577 cm^3
• Polarizability: 26.919724 Å^3
• Polar Surface Area: 77.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds