N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 220982
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1CCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCC(=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O2/c23-17(21-8-3-4-9-21)11-19-18(24)22-10-7-14-13-5-1-2-6-15(13)20-16(14)12-22/h1-2,5-6,20H,3-4,7-12H2,(H,19,24)
• InChIKey: MDHOEJWEOGZHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164276892
• PubChem CID: 42507092

CALCULATED PROPERTIES

• Acid pKa: 14.892284
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.61450934
• LogD (pH = 7.4): 0.61450934
• Log P: 0.61450934
• Molar Refractivity: 91.9601 cm^3
• Polarizability: 36.03309 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds