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

• ChemBase ID: 223074
• Molecular Formular: C22H20BrN3O3
• Molecular Mass: 454.3165
• Monoisotopic Mass: 453.06880352
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1ccc(cc1)Br
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc(cc1)Br
• InChI: InChI=1S/C22H20BrN3O3/c1-29-15-6-7-18-17(10-15)16-8-9-25(12-19(16)24-18)20-11-21(27)26(22(20)28)14-4-2-13(23)3-5-14/h2-7,10,20,24H,8-9,11-12H2,1H3
• InChIKey: NUYQEQXKQJHZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278984
• PubChem CID: 43865611

CALCULATED PROPERTIES

• Acid pKa: 13.780734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.990482
• LogD (pH = 7.4): 3.2709022
• Log P: 3.275957
• Molar Refractivity: 112.9929 cm^3
• Polarizability: 44.490177 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