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

• ChemBase ID: 210821
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)CCCC)CC1=O)c1cc(O)ccc1
• Canonical SMILES: CCCCn1cc(c2c1cccc2)C1CC(=O)N(C1=O)c1cccc(c1)O
• InChI: InChI=1S/C22H22N2O3/c1-2-3-11-23-14-19(17-9-4-5-10-20(17)23)18-13-21(26)24(22(18)27)15-7-6-8-16(25)12-15/h4-10,12,14,18,25H,2-3,11,13H2,1H3
• InChIKey: NHJUDGBZTSGBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266731
• PubChem CID: 4837077

CALCULATED PROPERTIES

• Acid pKa: 9.072355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9076095
• LogD (pH = 7.4): 3.8986442
• Log P: 3.9077249
• Molar Refractivity: 103.4629 cm^3
• Polarizability: 40.91822 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds