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

• ChemBase ID: 221427
• Molecular Formular: C22H22ClN3O3
• Molecular Mass: 411.88138
• Monoisotopic Mass: 411.13496926
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H22ClN3O3/c1-29-20-7-6-14(12-17(20)23)24-21(27)8-9-22(28)26-11-10-19-16(13-26)15-4-2-3-5-18(15)25-19/h2-7,12,25H,8-11,13H2,1H3,(H,24,27)
• InChIKey: GXMLVAVAPWJEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277337
• PubChem CID: 29147335

CALCULATED PROPERTIES

• Acid pKa: 14.369997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.677025
• LogD (pH = 7.4): 2.677025
• Log P: 2.677025
• Molar Refractivity: 113.6945 cm^3
• Polarizability: 44.08781 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds