N-benzyl-3-(3,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)propanamide

• ChemBase ID: 227459
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc(c(cc1)OC)OC)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-31-23-13-12-19(14-25(23)33-3)20(15-26(30)29-16-18-8-5-4-6-9-18)21-17-28-22-10-7-11-24(32-2)27(21)22/h4-14,17,20,28H,15-16H2,1-3H3,(H,29,30)
• InChIKey: UGGXRUIKZULAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(3,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-benzyl-3-(3,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164283369
• PubChem CID: 71754590

CALCULATED PROPERTIES

• Acid pKa: 15.371512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2433405
• LogD (pH = 7.4): 4.2433405
• Log P: 4.2433405
• Molar Refractivity: 128.4178 cm^3
• Polarizability: 50.862755 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds