N-cyclopropyl-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase ID: 221211
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NC1CC1)C2
• Canonical SMILES: O=C(NC1CC1)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H22N4O2/c23-17(20-12-5-6-12)7-9-19-18(24)22-10-8-14-13-3-1-2-4-15(13)21-16(14)11-22/h1-4,12,21H,5-11H2,(H,19,24)(H,20,23)
• InChIKey: IMQAOZOOGVBYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164277121
• PubChem CID: 42507354

CALCULATED PROPERTIES

• Acid pKa: 14.986111
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.687613
• LogD (pH = 7.4): 0.68761307
• Log P: 0.6876131
• Molar Refractivity: 91.433 cm^3
• Polarizability: 36.03309 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds