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

• ChemBase ID: 208438
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(cn(c2c1cccc2)CC)C1C(=O)NC(=O)C1
• Canonical SMILES: CCn1cc(c2c1cccc2)C1CC(=O)NC1=O
• InChI: InChI=1S/C14H14N2O2/c1-2-16-8-11(9-5-3-4-6-12(9)16)10-7-13(17)15-14(10)18/h3-6,8,10H,2,7H2,1H3,(H,15,17,18)
• InChIKey: BUWKQHJLKKRBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264348
• PubChem CID: 4834373

CALCULATED PROPERTIES

• Acid pKa: 9.809764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3625437
• LogD (pH = 7.4): 1.3608967
• Log P: 1.3625647
• Molar Refractivity: 67.6827 cm^3
• Polarizability: 27.047144 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds