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编号: 155706
• 分子式: C26H25ClN4O2
• 平均质量: 460.9553
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: Ro 31-8425; Bisindolylmaleimide X hydrochloride

登记号

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

理论计算性质

• Acid pKa: 9.549343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16030085
• LogD (pH = 7.4): 0.36088884
• Log P: 2.0822036
• 摩尔折射率: 124.8229 cm^3
• 极化性: 49.807644 Å^3
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 3
• 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: ≥90%
• Empirical Formula (Hill Notation): C26H24N4O2 · HCl

详细说明

Sigma Aldrich - B3931

Biochem/physiol Actions
Selective inhibitor of protein kinase C.