1-(4-methylphenyl)-3-(1-propyl-1H-indol-3-yl)pyrrolidine-2,5-dione

• ChemBase ID: 201173
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)CCC)CC1=O)c1ccc(cc1)C
• Canonical SMILES: CCCn1cc(c2c1cccc2)C1CC(=O)N(C1=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H22N2O2/c1-3-12-23-14-19(17-6-4-5-7-20(17)23)18-13-21(25)24(22(18)26)16-10-8-15(2)9-11-16/h4-11,14,18H,3,12-13H2,1-2H3
• InChIKey: GQLNCJJBSSFSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-(1-propyl-1H-indol-3-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-methylphenyl)-3-(1-propylindol-3-yl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164257083
• PubChem CID: 4438555

CALCULATED PROPERTIES

• Acid pKa: 16.041601
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.280143
• LogD (pH = 7.4): 4.280143
• Log P: 4.280143
• Molar Refractivity: 101.9222 cm^3
• Polarizability: 40.25893 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds