4-oxo-N-(pyridin-3-yl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221634
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N4O2/c25-19(22-14-4-3-10-21-12-14)7-8-20(26)24-11-9-18-16(13-24)15-5-1-2-6-17(15)23-18/h1-6,10,12,23H,7-9,11,13H2,(H,22,25)
• InChIKey: ONRZAXCNKDSIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-(pyridin-3-yl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC Traditional name: 4-oxo-N-(pyridin-3-yl)-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

Database IDs

• PubChem SID: 164277544
• PubChem CID: 29147864

CALCULATED PROPERTIES

• Acid pKa: 12.699875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9843624
• LogD (pH = 7.4): 1.0126021
• Log P: 1.0129793
• Molar Refractivity: 100.2696 cm^3
• Polarizability: 38.790047 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds