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

• ChemBase ID: 227416
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c1(c2c([nH]c1)cccc2OC)C(CC(=O)NCc1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC(c1c[nH]c2c1c(OC)ccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C27H28N2O4/c1-31-20-11-7-18(8-12-20)16-29-26(30)15-22(19-9-13-21(32-2)14-10-19)23-17-28-24-5-4-6-25(33-3)27(23)24/h4-14,17,22,28H,15-16H2,1-3H3,(H,29,30)
• InChIKey: HDHSZSFNQUPDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283326
• PubChem CID: 71754544

CALCULATED PROPERTIES

• Acid pKa: 15.361662
• 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: 50.86075 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