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

• ChemBase ID: 221594
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCCc1occc1)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)NCCCc1ccco1
• InChI: InChI=1S/C21H24N4O3/c26-20(22-10-3-5-15-6-4-12-28-15)13-23-21(27)25-11-9-17-16-7-1-2-8-18(16)24-19(17)14-25/h1-2,4,6-8,12,24H,3,5,9-11,13-14H2,(H,22,26)(H,23,27)
• InChIKey: VPHRNPFOTVAQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277504
• PubChem CID: 29147766

CALCULATED PROPERTIES

• Acid pKa: 14.491475
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.347078
• LogD (pH = 7.4): 1.347078
• Log P: 1.347078
• Molar Refractivity: 106.0359 cm^3
• Polarizability: 41.378723 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds