3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 227635
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(OCO2)cc1)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC(c1c[nH]c2c1c(OC)ccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N2O5/c1-31-19-9-6-17(7-10-19)14-29-26(30)13-20(18-8-11-23-25(12-18)34-16-33-23)21-15-28-22-4-3-5-24(32-2)27(21)22/h3-12,15,20,28H,13-14,16H2,1-2H3,(H,29,30)
• InChIKey: FGAXXZARHPVRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164283545
• PubChem CID: 71754759

CALCULATED PROPERTIES

• Acid pKa: 15.149018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0242453
• LogD (pH = 7.4): 4.0242453
• Log P: 4.0242453
• Molar Refractivity: 127.7215 cm^3
• Polarizability: 50.787388 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds