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

• ChemBase ID: 221138
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1ccccc1)C2
• Canonical SMILES: O=C(Nc1ccccc1)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H20N4O2/c25-19(22-14-6-2-1-3-7-14)12-21-20(26)24-11-10-16-15-8-4-5-9-17(15)23-18(16)13-24/h1-9,23H,10-13H2,(H,21,26)(H,22,25)
• InChIKey: NUZBHVGSKVSVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277048
• PubChem CID: 42507263

CALCULATED PROPERTIES

• Acid pKa: 13.432856
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.0026042
• LogD (pH = 7.4): 2.002604
• Log P: 2.0026042
• Molar Refractivity: 101.0808 cm^3
• Polarizability: 38.984627 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds