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

• ChemBase ID: 813306
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: N1C(=O)C(CC1=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C1NC(=O)C(C1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H10N2O2/c15-11-5-8(12(16)14-11)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15,16)
• InChIKey: VNQNEQQYAIPCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(1H-indol-3-yl)pyrrolidine-2,5-dione
• Synonyms: 3-(1H-INDOL-3-YL)PYRROLIDINE-2,5-DIONE

CALCULATED PROPERTIES

• Acid pKa: 9.809764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.78205967
• LogD (pH = 7.4): 0.78041273
• Log P: 0.7820807
• Molar Refractivity: 58.0374 cm^3
• Polarizability: 23.442434 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%