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

• ChemBase ID: 228171
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: c1(c2c([nH]c1)cccc2OC)C(CC(=O)NCc1cc2c(OCO2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C(c1ccc(cc1)OC)CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N2O5/c1-31-19-9-7-18(8-10-19)20(21-15-28-22-4-3-5-24(32-2)27(21)22)13-26(30)29-14-17-6-11-23-25(12-17)34-16-33-23/h3-12,15,20,28H,13-14,16H2,1-2H3,(H,29,30)
• InChIKey: ZDUDZWKNIXXBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284081
• PubChem CID: 71755287

CALCULATED PROPERTIES

• Acid pKa: 15.149001
• 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: 50.787395 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