methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 430115
• 分子式: C31H33N5O5
• 平均质量: 555.62422
• 单一同位素质量: 555.24816918
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCc1ccc(cc1)OC)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(NCc3ccc(cc3)OC)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H33N5O5/c1-39-15-13-27(37)35-28-25-16-22(32-17-20-8-10-23(40-2)11-9-20)19-34-30(25)36(29(28)31(38)41-3)14-12-21-18-33-26-7-5-4-6-24(21)26/h4-11,16,18-19,32-33H,12-15,17H2,1-3H3,(H,35,37)
• InChIKey: ALRTVWRUJNCFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-[(4-methoxybenzyl)amino]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329418
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.4626107
• LogD (pH = 7.4): 4.470874
• Log P: 4.4710293
• 摩尔折射率: 159.4792 cm^3
• 极化性: 61.067802 Å^3
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 5.02
• LOG S: -7.89
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 10