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

• ChemBase ID: 219414
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1c(Cl)cccc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccccc1Cl)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18ClN3O2/c22-15-6-2-4-8-18(15)25-20(26)11-19(21(25)27)24-10-9-17-14(12-24)13-5-1-3-7-16(13)23-17/h1-8,19,23H,9-12H2
• InChIKey: MQFCDPNPOAHRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275324
• PubChem CID: 16409317

CALCULATED PROPERTIES

• Acid pKa: 13.747845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6451757
• LogD (pH = 7.4): 3.0321796
• Log P: 3.040219
• Molar Refractivity: 103.8221 cm^3
• Polarizability: 41.14135 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