4,7-dimethoxy-N-[(4-methoxyphenyl)methyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 225711
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C20H22N2O4/c1-22-16(11-15-17(25-3)9-10-18(26-4)19(15)22)20(23)21-12-13-5-7-14(24-2)8-6-13/h5-11H,12H2,1-4H3,(H,21,23)
• InChIKey: GMVITYULVLCTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-N-[(4-methoxyphenyl)methyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 4,7-dimethoxy-N-[(4-methoxyphenyl)methyl]-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164281621
• PubChem CID: 71753488

CALCULATED PROPERTIES

• Acid pKa: 16.357258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5414605
• LogD (pH = 7.4): 2.5414608
• Log P: 2.5414608
• Molar Refractivity: 99.896 cm^3
• Polarizability: 39.122093 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds