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

• ChemBase ID: 201140
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)CCC)CC1=O)c1ccc(cc1)OC
• Canonical SMILES: CCCn1cc(c2c1cccc2)C1CC(=O)N(C1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C22H22N2O3/c1-3-12-23-14-19(17-6-4-5-7-20(17)23)18-13-21(25)24(22(18)26)15-8-10-16(27-2)11-9-15/h4-11,14,18H,3,12-13H2,1-2H3
• InChIKey: BCKQLHJJSQAVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257050
• PubChem CID: 2958867

CALCULATED PROPERTIES

• Acid pKa: 16.044102
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6090503
• LogD (pH = 7.4): 3.6090503
• Log P: 3.6090503
• Molar Refractivity: 103.3442 cm^3
• Polarizability: 40.990402 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds