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

• ChemBase ID: 221248
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCCC)C2
• Canonical SMILES: CCCCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H24N4O2/c1-2-3-9-19-17(23)11-20-18(24)22-10-8-14-13-6-4-5-7-15(13)21-16(14)12-22/h4-7,21H,2-3,8-12H2,1H3,(H,19,23)(H,20,24)
• InChIKey: BPIJHMLVWZEAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277158
• PubChem CID: 42507399

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.867338
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3089348
• LogD (pH = 7.4): 1.3089348
• Log P: 1.3089348
• Molar Refractivity: 93.396 cm^3
• Polarizability: 36.762726 Å^3
• Polar Surface Area: 77.23 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds