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

• ChemBase ID: 201800
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)CCCC)CC1=O)c1cc(OC)ccc1
• Canonical SMILES: CCCCn1cc(c2c1cccc2)C1CC(=O)N(C1=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H24N2O3/c1-3-4-12-24-15-20(18-10-5-6-11-21(18)24)19-14-22(26)25(23(19)27)16-8-7-9-17(13-16)28-2/h5-11,13,15,19H,3-4,12,14H2,1-2H3
• InChIKey: FYCSKACEPSDNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-indol-3-yl)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(1-butylindol-3-yl)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164257710
• PubChem CID: 4296194

CALCULATED PROPERTIES

• Acid pKa: 16.032085
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.053619
• LogD (pH = 7.4): 4.053619
• Log P: 4.053619
• Molar Refractivity: 107.9452 cm^3
• Polarizability: 42.835663 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds