1-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-methyl-1H-indole-3-carbaldehyde

• ChemBase编号: 18700
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1(c(c(c2c1cccc2)C=O)C)CC(CN1CCCC1)O
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(CN1CCCC1)O
• InChI: InChI=1S/C17H22N2O2/c1-13-16(12-20)15-6-2-3-7-17(15)19(13)11-14(21)10-18-8-4-5-9-18/h2-3,6-7,12,14,21H,4-5,8-11H2,1H3
• InChIKey: KNEOPJDARDFYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-methyl-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-methylindole-3-carbaldehyde
• 别名: 1-(2-Hydroxy-3-pyrrolidin-1-yl-propyl)-2-methyl-1H-indole-3-carbaldehyde

登记号

• MDL号: MFCD08144882
• PubChem SID: 160982007
• PubChem CID: 6502483

理论计算性质

• Acid pKa: 14.421633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0872695
• LogD (pH = 7.4): 0.58706313
• Log P: 2.0018547
• 摩尔折射率: 85.2975 cm^3
• 极化性: 33.438847 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false