1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 76650
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: N1(C(=O)CCC1=O)CCc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C1CCC(=O)N1CCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N2O2/c1-10-11(12-4-2-3-5-13(12)16-10)8-9-17-14(18)6-7-15(17)19/h2-5,16H,6-9H2,1H3
• InChIKey: OSWSSHUELPPGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2,5-dione
• Synonyms: 1-[2-(2-Methyl-1H-indol-3-yl)ethyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD02632214
• PubChem SID: 162041554
• PubChem CID: 728713

CALCULATED PROPERTIES

• Acid pKa: 16.35404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5416621
• LogD (pH = 7.4): 1.5416621
• Log P: 1.5416621
• Molar Refractivity: 72.7819 cm^3
• Polarizability: 28.893713 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant