ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

• ChemBase编号: 54776
• 分子式: C19H18BrNO3S
• 平均质量: 420.32012
• 单一同位素质量: 419.01907644
• SMILES: c1(c(n(c2c1cc(c(c2)Br)O)C)CSc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2cc(O)c(cc2n(c1CSc1ccccc1)C)Br
• InChI: InChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
• InChIKey: DAFNNZWQTJQQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]indole-3-carboxylate
• 别名: Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

登记号

• CAS号: 131707-24-9
• MDL号: MFCD00378136
• PubChem SID: 162059539
• PubChem CID: 1252264

理论计算性质

• Acid pKa: 7.6219683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1309185
• LogD (pH = 7.4): 4.9319696
• Log P: 5.134162
• 摩尔折射率: 105.871 cm^3
• 极化性: 41.345036 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false