N-tert-butyl-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221638
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H25N3O2/c1-19(2,3)21-17(23)8-9-18(24)22-11-10-16-14(12-22)13-6-4-5-7-15(13)20-16/h4-7,20H,8-12H2,1-3H3,(H,21,23)
• InChIKey: BOBQZSQPEDYGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277548
• PubChem CID: 29147883

CALCULATED PROPERTIES

• Acid pKa: 15.302868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2670426
• LogD (pH = 7.4): 1.2670429
• Log P: 1.2670429
• Molar Refractivity: 94.6737 cm^3
• Polarizability: 37.475437 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