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

• ChemBase编号: 155698
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: c1ccc2c(c1)c(c[nH]2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)CCCN1CCNCC1
• Canonical SMILES: O=C1NC(=O)C(=C1c1cn(c2c1cccc2)CCCN1CCNCC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H27N5O2/c33-26-24(20-16-29-22-8-3-1-6-18(20)22)25(27(34)30-26)21-17-32(23-9-4-2-7-19(21)23)13-5-12-31-14-10-28-11-15-31/h1-4,6-9,16-17,28-29H,5,10-15H2,(H,30,33,34)
• InChIKey: VKLVUAHQOFDKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-4-{1-[3-(piperazin-1-yl)propyl]-1H-indol-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 3-(1H-indol-3-yl)-4-{1-[3-(piperazin-1-yl)propyl]indol-3-yl}-1H-pyrrole-2,5-dione
• 别名: Bisindolylmaleimide VII

登记号

• CAS号: 137592-47-3
• MDL号: MFCD01076634
• PubChem SID: 162249836
• PubChem CID: 2402

理论计算性质

• Acid pKa: 9.931198
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7855218
• LogD (pH = 7.4): 0.5532949
• Log P: 2.0802748
• 摩尔折射率: 132.9652 cm^3
• 极化性: 53.34084 Å^3
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble
• 外观: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 96% (TLC)
• Empirical Formula (Hill Notation): C27H27N5O2

详细说明

Sigma Aldrich - B3681

Biochem/physiol Actions
Selective inhibitor of protein kinase C.
Caution
Protect from light