2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxo-1,4-dihydropyridin-1-yl]-N-[1-(3-methylbutyl)-1H-indol-4-yl]acetamide

• ChemBase ID: 225295
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)Nc1c2ccn(c2ccc1)CCC(C)C
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)Nc1cccc2c1ccn2CCC(C)C)OCc1ccccc1
• InChI: InChI=1S/C28H31N3O4/c1-20(2)11-13-30-14-12-23-24(9-6-10-25(23)30)29-28(34)17-31-16-27(26(33)15-22(31)18-32)35-19-21-7-4-3-5-8-21/h3-10,12,14-16,20,32H,11,13,17-19H2,1-2H3,(H,29,34)
• InChIKey: UJOSZJAXWHYQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxo-1,4-dihydropyridin-1-yl]-N-[1-(3-methylbutyl)-1H-indol-4-yl]acetamide
• IUPAC Traditional name: 2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxopyridin-1-yl]-N-[1-(3-methylbutyl)indol-4-yl]acetamide

Database IDs

• PubChem SID: 164281205
• PubChem CID: 56763510

CALCULATED PROPERTIES

• Acid pKa: 12.577375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.24808
• LogD (pH = 7.4): 4.248077
• Log P: 4.24808
• Molar Refractivity: 140.3724 cm^3
• Polarizability: 53.334084 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds