3-(2,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 228013
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(C(c2c(cc(cc2)OC)OC)CC(=O)NCc2ccc(cc2)OC)c2c([nH]c1)cccc2OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC(c1c[nH]c2c1c(OC)ccc2)c1ccc(cc1OC)OC
• InChI: InChI=1S/C28H30N2O5/c1-32-19-10-8-18(9-11-19)16-30-27(31)15-22(21-13-12-20(33-2)14-26(21)35-4)23-17-29-24-6-5-7-25(34-3)28(23)24/h5-14,17,22,29H,15-16H2,1-4H3,(H,30,31)
• InChIKey: MMAFKOODBSGEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164283923
• PubChem CID: 71755132

CALCULATED PROPERTIES

• Acid pKa: 15.255323
• 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: 53.364388 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