1-(4-hydroxyphenyl)-3-[1-(propan-2-yl)-1H-indol-3-yl]pyrrolidine-2,5-dione

• ChemBase ID: 220329
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)C(C)C)CC1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1C(=O)CC(C1=O)c1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C21H20N2O3/c1-13(2)22-12-18(16-5-3-4-6-19(16)22)17-11-20(25)23(21(17)26)14-7-9-15(24)10-8-14/h3-10,12-13,17,24H,11H2,1-2H3
• InChIKey: LQKQXXXHJQJHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-3-[1-(propan-2-yl)-1H-indol-3-yl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-3-(1-isopropylindol-3-yl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164276239
• PubChem CID: 17572152

CALCULATED PROPERTIES

• Acid pKa: 9.01919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3570783
• LogD (pH = 7.4): 3.3469603
• Log P: 3.357209
• Molar Refractivity: 98.7567 cm^3
• Polarizability: 39.073162 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds