N-benzyl-3-(4-methoxy-1H-indol-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide

• ChemBase ID: 227388
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(C(c2c(c(c(cc2)OC)OC)OC)CC(=O)NCc2ccccc2)c2c([nH]c1)cccc2OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-32-23-12-8-11-22-26(23)21(17-29-22)20(15-25(31)30-16-18-9-6-5-7-10-18)19-13-14-24(33-2)28(35-4)27(19)34-3/h5-14,17,20,29H,15-16H2,1-4H3,(H,30,31)
• InChIKey: UVHPCXBQJKRXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(4-methoxy-1H-indol-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
• IUPAC Traditional name: N-benzyl-3-(4-methoxy-1H-indol-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164283298
• PubChem CID: 71754518

CALCULATED PROPERTIES

• Acid pKa: 15.273828
• 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: 53.368317 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