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

• ChemBase ID: 222402
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18ClN3O2/c22-13-4-3-5-14(10-13)25-20(26)11-19(21(25)27)24-9-8-16-15-6-1-2-7-17(15)23-18(16)12-24/h1-7,10,19,23H,8-9,11-12H2
• InChIKey: YBVGKEXEXVPLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278312
• PubChem CID: 42649013

CALCULATED PROPERTIES

• Acid pKa: 13.777096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9795394
• LogD (pH = 7.4): 3.2637713
• Log P: 3.2689204
• Molar Refractivity: 103.7117 cm^3
• Polarizability: 41.127495 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