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

• ChemBase ID: 222181
• Molecular Formular: C21H18BrN3O2
• Molecular Mass: 424.29052
• Monoisotopic Mass: 423.05823883
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18BrN3O2/c22-13-5-7-14(8-6-13)25-20(26)11-19(21(25)27)24-10-9-16-15-3-1-2-4-17(15)23-18(16)12-24/h1-8,19,23H,9-12H2
• InChIKey: MSHYPJZTQIIVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278091
• PubChem CID: 42648968

CALCULATED PROPERTIES

• Acid pKa: 13.780295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.142072
• LogD (pH = 7.4): 3.4284265
• Log P: 3.4336283
• Molar Refractivity: 106.5297 cm^3
• Polarizability: 41.950413 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds