N-(3-chlorophenyl)-2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamide

• ChemBase ID: 224268
• Molecular Formular: C19H16ClN3O2
• Molecular Mass: 353.80224
• Monoisotopic Mass: 353.09310445
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C(=O)Nc2cc(Cl)ccc2)C1
• Canonical SMILES: Clc1cccc(c1)NC(=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H16ClN3O2/c20-12-4-3-5-13(10-12)21-18(24)19(25)23-9-8-17-15(11-23)14-6-1-2-7-16(14)22-17/h1-7,10,22H,8-9,11H2,(H,21,24)
• InChIKey: BDYLOCICDDRAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamide
• IUPAC Traditional name: N-(3-chlorophenyl)-2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamide

Database IDs

• PubChem SID: 164280178
• PubChem CID: 51052250

CALCULATED PROPERTIES

• Acid pKa: 11.082873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9694266
• LogD (pH = 7.4): 2.9693422
• Log P: 2.9694278
• Molar Refractivity: 98.1329 cm^3
• Polarizability: 37.863514 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds