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

• ChemBase ID: 227260
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C1C(=O)N(C(=O)C1)C)C2c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C22H20ClN3O2/c1-25-19(27)12-18(22(25)28)26-11-10-16-15-4-2-3-5-17(15)24-20(16)21(26)13-6-8-14(23)9-7-13/h2-9,18,21,24H,10-12H2,1H3
• InChIKey: XLPCOGPJUAAQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283170
• PubChem CID: 71671155

CALCULATED PROPERTIES

• Acid pKa: 16.18624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3359716
• LogD (pH = 7.4): 3.394404
• Log P: 3.3952022
• Molar Refractivity: 108.2169 cm^3
• Polarizability: 42.979797 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds