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

• ChemBase ID: 222417
• Molecular Formular: C22H20ClN3O3
• Molecular Mass: 409.8655
• Monoisotopic Mass: 409.1193192
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClN3O3/c1-29-15-5-6-18-17(10-15)16-7-8-25(12-19(16)24-18)20-11-21(27)26(22(20)28)14-4-2-3-13(23)9-14/h2-6,9-10,20,24H,7-8,11-12H2,1H3
• InChIKey: OWVONJQLABMWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278327
• PubChem CID: 42649014

CALCULATED PROPERTIES

• Acid pKa: 13.777532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8279028
• LogD (pH = 7.4): 3.1062453
• Log P: 3.1112492
• Molar Refractivity: 110.1749 cm^3
• Polarizability: 43.64605 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds