N-(3-chlorophenyl)-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

• ChemBase ID: 223134
• Molecular Formular: C22H22ClN3O3
• Molecular Mass: 411.88138
• Monoisotopic Mass: 411.13496926
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-29-16-5-6-19-17(12-16)18-13-26(10-9-20(18)25-19)22(28)8-7-21(27)24-15-4-2-3-14(23)11-15/h2-6,11-12,25H,7-10,13H2,1H3,(H,24,27)
• InChIKey: FJBDZZYGUIDULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide
• IUPAC Traditional name: N-(3-chlorophenyl)-4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

Database IDs

• PubChem SID: 164279044
• PubChem CID: 45490718

CALCULATED PROPERTIES

• Acid pKa: 13.839217
• 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: 44.066395 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