2-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 76646
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: N1(CCc2c[nH]c3c2cccc3)C(=O)c2ccccc2C1=O
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H14N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-8,11,19H,9-10H2
• InChIKey: SAQDVULJSRMFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(1H-indol-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(1H-Indol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione; N-[2-(1H-Indol-3-yl)ethyl]phthalimide

Database IDs

• MDL Number: MFCD00406443
• PubChem SID: 162041550
• PubChem CID: 288577

CALCULATED PROPERTIES

• Acid pKa: 16.15516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0289955
• LogD (pH = 7.4): 3.0289955
• Log P: 3.0289955
• Molar Refractivity: 84.6656 cm^3
• Polarizability: 32.61091 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant