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

• ChemBase ID: 221713
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)19-17(22)7-8-18(23)21-10-9-16-14(11-21)13-5-3-4-6-15(13)20-16/h3-6,12,20H,7-11H2,1-2H3,(H,19,22)
• InChIKey: MYGXIZFYFFHGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277623
• PubChem CID: 29148055

CALCULATED PROPERTIES

• Acid pKa: 15.324171
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98646605
• LogD (pH = 7.4): 0.9864662
• Log P: 0.9864662
• Molar Refractivity: 90.0355 cm^3
• Polarizability: 35.63144 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds