2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxo-1,4-dihydropyridin-1-yl]-N-[1-(2-methylpropyl)-1H-indol-4-yl]acetamide

• ChemBase ID: 225351
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)Nc1c2c(n(cc2)CC(C)C)ccc1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)Nc1cccc2c1ccn2CC(C)C)OCc1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-19(2)14-29-12-11-22-23(9-6-10-24(22)29)28-27(33)16-30-15-26(25(32)13-21(30)17-31)34-18-20-7-4-3-5-8-20/h3-13,15,19,31H,14,16-18H2,1-2H3,(H,28,33)
• InChIKey: KBUQNBMPBJLWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxo-1,4-dihydropyridin-1-yl]-N-[1-(2-methylpropyl)-1H-indol-4-yl]acetamide
• IUPAC Traditional name: 2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxopyridin-1-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide

Database IDs

• PubChem SID: 164281261
• PubChem CID: 56763559

CALCULATED PROPERTIES

• Acid pKa: 12.577365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.881465
• LogD (pH = 7.4): 3.881462
• Log P: 3.881465
• Molar Refractivity: 135.6944 cm^3
• Polarizability: 51.49049 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds