N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide

• ChemBase ID: 227793
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(c2c([nH]c1)cccc2OC)C(CC(=O)NCc1cc(c(cc1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H30N2O5/c1-32-20-11-9-19(10-12-20)21(22-17-29-23-6-5-7-25(34-3)28(22)23)15-27(31)30-16-18-8-13-24(33-2)26(14-18)35-4/h5-14,17,21,29H,15-16H2,1-4H3,(H,30,31)
• InChIKey: WDTUYDZYDLSYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide

Database IDs

• PubChem SID: 164283703
• PubChem CID: 71754913

CALCULATED PROPERTIES

• Acid pKa: 15.261885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.085669
• LogD (pH = 7.4): 4.0856695
• Log P: 4.0856695
• Molar Refractivity: 134.881 cm^3
• Polarizability: 53.365765 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds