2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(1H-indol-6-yl)acetamide

• ChemBase ID: 225398
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)Nc1ccc2c(c1)[nH]cc2)OC
• InChI: InChI=1S/C17H17N3O4/c1-24-16-8-20(13(10-21)7-15(16)22)9-17(23)19-12-3-2-11-4-5-18-14(11)6-12/h2-8,18,21H,9-10H2,1H3,(H,19,23)
• InChIKey: XSDGRKPLRZGNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(1H-indol-6-yl)acetamide
• IUPAC Traditional name: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(1H-indol-6-yl)acetamide

Database IDs

• PubChem SID: 164281308
• PubChem CID: 56763601

CALCULATED PROPERTIES

• Acid pKa: 12.929808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6890125
• LogD (pH = 7.4): 0.68901134
• Log P: 0.6890126
• Molar Refractivity: 92.4409 cm^3
• Polarizability: 34.612225 Å^3
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds