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

• ChemBase编号: 605748
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(O)ccc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NCc1cccc(c1)O
• InChI: InChI=1S/C28H27N5O4/c1-17(34)32-25-23-13-20(29-14-18-6-5-7-21(35)12-18)16-31-27(23)33(26(25)28(36)37-2)11-10-19-15-30-24-9-4-3-8-22(19)24/h3-9,12-13,15-16,29-30,35H,10-11,14H2,1-2H3,(H,32,34)
• InChIKey: NAPWYXVROXMWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-hydroxybenzyl)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: 9.411913
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 4.2537766
• LogD (pH = 7.4): 4.257958
• Log P: 4.262244
• 摩尔折射率: 143.8441 cm^3
• 极化性: 54.779976 Å^3
• 极化表面积: 121.27 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: 6
• 质子供体: 4
• Log P: 4.45
• LOG S: -7.49
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 8