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

• ChemBase ID: 219234
• Molecular Formular: C21H18BrN3O2
• Molecular Mass: 424.29052
• Monoisotopic Mass: 423.05823883
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18BrN3O2/c22-13-4-3-5-14(10-13)25-20(26)11-19(21(25)27)24-9-8-18-16(12-24)15-6-1-2-7-17(15)23-18/h1-7,10,19,23H,8-9,11-12H2
• InChIKey: QKKFNQWVGFHYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275144
• PubChem CID: 16409148

CALCULATED PROPERTIES

• Acid pKa: 13.776876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7434342
• LogD (pH = 7.4): 3.1946871
• Log P: 3.204927
• Molar Refractivity: 106.6401 cm^3
• Polarizability: 41.949 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