2-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-fluoro-1-methyl-1H-indole

• ChemBase编号: 789969
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C16H17FN2O/c1-3-13-5-4-8-19(13)16(20)15-10-11-9-12(17)6-7-14(11)18(15)2/h4-7,9-10,13H,3,8H2,1-2H3
• InChIKey: BHRBCGSWTQPLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-fluoro-1-methyl-1H-indole
• IUPAC传统名: 2-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-5-fluoro-1-methylindole
• 别名: 2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-fluoro-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9511673
• LogD (pH = 7.4): 2.9511676
• Log P: 2.9511676
• 摩尔折射率: 78.2993 cm^3
• 极化性: 29.857162 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.72
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2