3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydro-1H-indole-5-carbaldehyde

• ChemBase编号: 228961
• 分子式: C17H15BrClNO
• 平均质量: 364.6641
• 单一同位素质量: 363.00255379
• SMILES: c12c(n(c(c1Br)C)c1ccc(cc1)C)CCC(=C2Cl)C=O
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)n(c(c2Br)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H15BrClNO/c1-10-3-6-13(7-4-10)20-11(2)16(18)15-14(20)8-5-12(9-21)17(15)19/h3-4,6-7,9H,5,8H2,1-2H3
• InChIKey: BGVQOLIYNSOCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydro-1H-indole-5-carbaldehyde
• IUPAC传统名: 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde
• 别名: 3-Bromo-4-chloro-2-methyl-1-p-tolyl-6,7-dihydro-1H-indole-5-carbaldehyde

登记号

• MDL号: MFCD02707503
• PubChem SID: 164284871
• PubChem CID: 3865739

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1679
• LogD (pH = 7.4): 3.1679
• Log P: 3.1679
• 摩尔折射率: 102.0444 cm^3
• 极化性: 34.689644 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%