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

• ChemBase ID: 221735
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H21N3O2/c22-17(19-12-5-6-12)7-8-18(23)21-10-9-16-14(11-21)13-3-1-2-4-15(13)20-16/h1-4,12,20H,5-11H2,(H,19,22)
• InChIKey: IMIVVRANQLTQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277645
• PubChem CID: 29148106

CALCULATED PROPERTIES

• Acid pKa: 15.274343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6786476
• LogD (pH = 7.4): 0.6786478
• Log P: 0.6786478
• Molar Refractivity: 88.0793 cm^3
• Polarizability: 34.899437 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