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

• ChemBase ID: 219149
• Molecular Formular: C21H18FN3O2
• Molecular Mass: 363.3849232
• Monoisotopic Mass: 363.13830505
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18FN3O2/c22-13-5-7-14(8-6-13)25-20(26)11-19(21(25)27)24-10-9-18-16(12-24)15-3-1-2-4-17(15)23-18/h1-8,19,23H,9-12H2
• InChIKey: PLBFXKZGLXMNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275059
• PubChem CID: 16409067

CALCULATED PROPERTIES

• Acid pKa: 13.782785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1204689
• LogD (pH = 7.4): 2.568746
• Log P: 2.5788763
• Molar Refractivity: 99.2337 cm^3
• Polarizability: 38.91141 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