3,4-bis(1H-indol-3-yl)-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 66269
• Molecular Formular: C21H15N3O2
• Molecular Mass: 341.3627
• Monoisotopic Mass: 341.11642674
• SMILES: N1(C(=O)C(=C(C1=O)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C1N(C)C(=O)C(=C1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3
• InChIKey: SWAWYMIKGOHZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(1H-indol-3-yl)-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
• Synonyms: 1-Methyl-3,4-bis(3-indolyl)maleimide; 3,4-Di(1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 113963-68-1
• MDL Number: MFCD00236433
• PubChem SID: 162032008
• PubChem CID: 2400

CALCULATED PROPERTIES

• Acid pKa: 14.273751
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1214728
• LogD (pH = 7.4): 3.1214726
• Log P: 3.1214728
• Molar Refractivity: 99.3253 cm^3
• Polarizability: 40.04745 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%