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

• ChemBase ID: 220619
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NC(C)C)C2
• Canonical SMILES: CC(NC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)20-17(23)7-9-19-18(24)22-10-8-14-13-5-3-4-6-15(13)21-16(14)11-22/h3-6,12,21H,7-11H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: PKLZYYQVMMIFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276529
• PubChem CID: 42506622

CALCULATED PROPERTIES

• Acid pKa: 15.0472765
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.9954314
• LogD (pH = 7.4): 0.99543154
• Log P: 0.99543154
• Molar Refractivity: 93.3892 cm^3
• Polarizability: 36.762726 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