1-(2,4-dichlorophenyl)-3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase ID: 222398
• Molecular Formular: C22H19Cl2N3O3
• Molecular Mass: 444.31056
• Monoisotopic Mass: 443.08034684
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C22H19Cl2N3O3/c1-30-13-3-4-17-15(9-13)14-6-7-26(11-18(14)25-17)20-10-21(28)27(22(20)29)19-5-2-12(23)8-16(19)24/h2-5,8-9,20,25H,6-7,10-11H2,1H3
• InChIKey: ROGAPRJVRIWULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278308
• PubChem CID: 42649011

CALCULATED PROPERTIES

• Acid pKa: 13.749365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4805336
• LogD (pH = 7.4): 3.7113905
• Log P: 3.715294
• Molar Refractivity: 114.9797 cm^3
• Polarizability: 45.547382 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (2:1)
• Classification: Derivatives & analogs of Natural Compounds