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

• ChemBase ID: 194115
• Molecular Formular: C18H14N2O3
• Molecular Mass: 306.31536
• Monoisotopic Mass: 306.10044232
• SMILES: N1(C(=O)C(c2c[nH]c3c2cccc3)CC1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1C(=O)CC(C1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14N2O3/c21-12-7-5-11(6-8-12)20-17(22)9-14(18(20)23)15-10-19-16-4-2-1-3-13(15)16/h1-8,10,14,19,21H,9H2
• InChIKey: BFTUPCJBNLWPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250025
• PubChem CID: 2920714

CALCULATED PROPERTIES

• Acid pKa: 9.01919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3600192
• LogD (pH = 7.4): 2.3499012
• Log P: 2.3601499
• Molar Refractivity: 84.6926 cm^3
• Polarizability: 33.624516 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds