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

• ChemBase ID: 220656
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1CCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c24-18(22-10-3-4-11-22)7-9-20-19(25)23-12-8-15-14-5-1-2-6-16(14)21-17(15)13-23/h1-2,5-6,21H,3-4,7-13H2,(H,20,25)
• InChIKey: UKKLRYBOOLFHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276566
• PubChem CID: 42506671

CALCULATED PROPERTIES

• Acid pKa: 15.094823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85152197
• LogD (pH = 7.4): 0.8515221
• Log P: 0.8515221
• Molar Refractivity: 96.6595 cm^3
• Polarizability: 37.875183 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds