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

• ChemBase ID: 220615
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCc1c(Cl)cccc1)C2
• Canonical SMILES: O=C(NCc1ccccc1Cl)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H21ClN4O2/c22-17-7-3-1-5-14(17)11-23-20(27)12-24-21(28)26-10-9-16-15-6-2-4-8-18(15)25-19(16)13-26/h1-8,25H,9-13H2,(H,23,27)(H,24,28)
• InChIKey: XZGMXOBKDACSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276525
• PubChem CID: 42506617

CALCULATED PROPERTIES

• Acid pKa: 14.108142
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3135536
• LogD (pH = 7.4): 2.3135536
• Log P: 2.3135536
• Molar Refractivity: 108.9398 cm^3
• Polarizability: 42.694817 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