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

• ChemBase ID: 221595
• Molecular Formular: C22H22ClN3O3
• Molecular Mass: 411.88138
• Monoisotopic Mass: 411.13496926
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2)Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-29-20-7-6-14(23)12-19(20)25-21(27)8-9-22(28)26-11-10-18-16(13-26)15-4-2-3-5-17(15)24-18/h2-7,12,24H,8-11,13H2,1H3,(H,25,27)
• InChIKey: WYNHSPXESUHVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277505
• PubChem CID: 29147768

CALCULATED PROPERTIES

• Acid pKa: 12.28756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.677025
• LogD (pH = 7.4): 2.6770198
• Log P: 2.677025
• Molar Refractivity: 113.6945 cm^3
• Polarizability: 44.062916 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