3-[1-(4-chlorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 227806
• Molecular Formular: C23H22ClN3O3
• Molecular Mass: 423.89208
• Monoisotopic Mass: 423.13496926
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CCN(C1C(=O)N(C(=O)C1)C)C2c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C(c1[nH]2)c1ccc(cc1)Cl)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C23H22ClN3O3/c1-26-20(28)12-19(23(26)29)27-10-9-16-17-11-15(30-2)7-8-18(17)25-21(16)22(27)13-3-5-14(24)6-4-13/h3-8,11,19,22,25H,9-10,12H2,1-2H3
• InChIKey: NQBZHUBXTQHFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chlorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[1-(4-chlorophenyl)-6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164283716
• PubChem CID: 71671156

CALCULATED PROPERTIES

• Acid pKa: 16.398335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1916628
• LogD (pH = 7.4): 3.2369223
• Log P: 3.237531
• Molar Refractivity: 114.6801 cm^3
• Polarizability: 45.496536 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds