3-[8-(aminomethyl)-6H,7H,8H,9H-pyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

• ChemBase ID: 155706
• Molecular Formular: C26H25ClN4O2
• Molecular Mass: 460.9553
• Monoisotopic Mass: 460.16660374
• SMILES: Cn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c2ccccc2n2c1CC(CC2)CN.Cl
• Canonical SMILES: NCC1CCn2c(C1)c(C1=C(C(=O)NC1=O)c1cn(c3c1cccc3)C)c1c2cccc1.Cl
• InChI: InChI=1S/C26H24N4O2.ClH/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30;/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32);1H
• InChIKey: IMBOYWXMTUUYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[8-(aminomethyl)-6H,7H,8H,9H-pyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride
• IUPAC Traditional name: 3-[8-(aminomethyl)-6H,7H,8H,9H-pyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-dione hydrochloride
• Synonyms: Ro 31-8425; Bisindolylmaleimide X hydrochloride

Database IDs

• MDL Number: MFCD04972010
• PubChem SID: 162249844
• PubChem CID: 11539879

CALCULATED PROPERTIES

• Acid pKa: 9.549343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16030085
• LogD (pH = 7.4): 0.36088884
• Log P: 2.0822036
• Molar Refractivity: 124.8229 cm^3
• Polarizability: 49.807644 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Apperance: solid

Safety Information

• 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: ≥90%
• Empirical Formula (Hill Notation): C26H24N4O2 · HCl

DETAILS

Sigma Aldrich - B3931

Biochem/physiol Actions
Selective inhibitor of protein kinase C.