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

• ChemBase ID: 227539
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc(c(cc1)OC)OC)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(ccc1OC)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28N2O6/c1-32-22-10-8-18(12-25(22)34-3)19(20-15-29-21-5-4-6-24(33-2)28(20)21)13-27(31)30-14-17-7-9-23-26(11-17)36-16-35-23/h4-12,15,19,29H,13-14,16H2,1-3H3,(H,30,31)
• InChIKey: NHRADJQOVVWULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283449
• PubChem CID: 71754668

CALCULATED PROPERTIES

• Acid pKa: 15.0631275
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.866574
• LogD (pH = 7.4): 3.866574
• Log P: 3.866574
• Molar Refractivity: 134.1847 cm^3
• Polarizability: 53.303467 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds