N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase编号: 153748
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C\c1cc3c([nH]1)CCCC3)/C(=O)N2
• Canonical SMILES: O=C1Nc2c(/C/1=C\c1cc3c([nH]1)CCCC3)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)
• InChIKey: LOGJQOUIVKBFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
• 别名: 2,3-Dihydro-N,N-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylene]-1H-indole-5-sulfonamide; SU 6656

登记号

• CAS号: 330161-87-0
• MDL号: MFCD10565928
• PubChem SID: 162247887; 24278818
• PubChem CID: 5353978

理论计算性质

• Acid pKa: 10.718621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5348437
• LogD (pH = 7.4): 2.534648
• Log P: 2.534846
• 摩尔折射率: 103.8326 cm^3
• 极化性: 38.96384 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble12 mg/mL (orange solution)
• 外观: orange-brown powder

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

药理学性质

• 相关基因信息: human ... SRC(6714)

产品相关信息

• 纯度: ≥98% (HPLC)
• 痕量阳离子: Fe: ≤10 ppm; NH4+:, passes test; Pb: ≤3 ppm; Se: ≤5 ppm
• 痕量阴离子: sulfate (SO42-): passes test
• Empirical Formula (Hill Notation): C19H21N3O3S

详细说明

Sigma Aldrich - S9692

Biochem/physiol Actions
SU 6656 is a selective Src family kinase inhibitor.