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

• ChemBase ID: 220827
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCC(C)C)C2
• Canonical SMILES: CC(CNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)9-19-17(23)10-20-18(24)22-8-7-14-13-5-3-4-6-15(13)21-16(14)11-22/h3-6,12,21H,7-11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: AKPBKNPHBOEWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276737
• PubChem CID: 42506892

CALCULATED PROPERTIES

• Acid pKa: 14.865518
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.229339
• LogD (pH = 7.4): 1.229339
• Log P: 1.229339
• Molar Refractivity: 93.2666 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