3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 105790
• Molecular Formular: C27H26N4O2
• Molecular Mass: 438.52094
• Monoisotopic Mass: 438.20557609
• SMILES: CN1CCCC1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
• Canonical SMILES: CN1CCCC1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
• InChIKey: LBFDERUQORUFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl}-1H-pyrrole-2,5-dione
• Synonyms: 2-(1-[2-(1-Methylpyrrolidino)ethyl]-1H-indol-3-yl-3-(1H-indol-3-yl)maleimide; BISINDOLYLMALEIMIDE II; Bisindolylmaleimide II

Database IDs

• CAS Number: 133052-90-1
• MDL Number: MFCD00236430
• PubChem SID: 162093856
• PubChem CID: 2397

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0585474
• Log P: 2.8750532
• Molar Refractivity: 129.421 cm^3
• Polarizability: 51.821014 Å^3
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.553143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.200358

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; ethanol: soluble
• Apperance: powder

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (Mixture of 2 isomers); 95%
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C27H26N4O2

DETAILS

MP Biomedicals - 02194139

Purity: 95%
Potently and selectively inhibits Protein Kinase C.

Sigma Aldrich - B3056

Biochem/physiol Actions
Inhibitor of protein kinase C.

REFERENCES

• Toullec, D., et al., J. Biol. Chem. , 266 : 15771, (1991).