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

• ChemBase ID: 227444
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(OCO2)cc1)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C(c1ccc2c(c1)OCO2)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C26H24N2O4/c1-30-23-9-5-8-21-26(23)20(15-27-21)19(18-10-11-22-24(12-18)32-16-31-22)13-25(29)28-14-17-6-3-2-4-7-17/h2-12,15,19,27H,13-14,16H2,1H3,(H,28,29)
• InChIKey: VMTWTAVPSVIPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283354
• PubChem CID: 71754574

CALCULATED PROPERTIES

• Acid pKa: 15.256749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1819167
• LogD (pH = 7.4): 4.1819167
• Log P: 4.1819167
• Molar Refractivity: 121.2583 cm^3
• Polarizability: 48.28038 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds