N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide

• ChemBase ID: 226897
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H22N2O4/c1-22-12-16(15-10-14(24-2)6-7-17(15)22)20(23)21-11-13-5-8-18(25-3)19(9-13)26-4/h5-10,12H,11H2,1-4H3,(H,21,23)
• InChIKey: OXEJTNGOAZKYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methylindole-3-carboxamide

Database IDs

• PubChem SID: 164282807
• PubChem CID: 71754044

CALCULATED PROPERTIES

• Acid pKa: 15.326766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6214595
• LogD (pH = 7.4): 2.6214595
• Log P: 2.6214595
• Molar Refractivity: 100.0185 cm^3
• Polarizability: 39.114223 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