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

• ChemBase ID: 221263
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc(Cl)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19ClN4O2/c21-13-4-3-5-14(10-13)23-19(26)11-22-20(27)25-9-8-16-15-6-1-2-7-17(15)24-18(16)12-25/h1-7,10,24H,8-9,11-12H2,(H,22,27)(H,23,26)
• InChIKey: FQCVCKHBAXAHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277173
• PubChem CID: 42507415

CALCULATED PROPERTIES

• Acid pKa: 13.1366415
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.606649
• LogD (pH = 7.4): 2.6066482
• Log P: 2.606649
• Molar Refractivity: 105.8856 cm^3
• Polarizability: 40.84332 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