methyl 3-acetamido-5-{[(3-fluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 514243
• 分子式: C28H26FN5O3
• 平均质量: 499.5361432
• 单一同位素质量: 499.20196794
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(F)ccc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NCc1cccc(c1)F
• InChI: InChI=1S/C28H26FN5O3/c1-17(35)33-25-23-13-21(30-14-18-6-5-7-20(29)12-18)16-32-27(23)34(26(25)28(36)37-2)11-10-19-15-31-24-9-4-3-8-22(19)24/h3-9,12-13,15-16,30-31H,10-11,14H2,1-2H3,(H,33,35)
• InChIKey: QAIXEENIWVNYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[(3-fluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[(3-fluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-fluorobenzyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467028
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.700097
• LogD (pH = 7.4): 4.708369
• Log P: 4.7085114
• 摩尔折射率: 142.0796 cm^3
• 极化性: 53.82403 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.26
• LOG S: -8.23
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8