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

• ChemBase编号: 359848
• 分子式: C33H35N5O5
• 平均质量: 581.6615
• 单一同位素质量: 581.26381925
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(cn2)NC/C=C/c1ccc(cc1)OC)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(NC/C=C/c3ccc(cc3)OC)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H35N5O5/c1-41-18-15-29(39)37-30-27-19-24(34-16-6-7-22-10-12-25(42-2)13-11-22)21-36-32(27)38(31(30)33(40)43-3)17-14-23-20-35-28-9-5-4-8-26(23)28/h4-13,19-21,34-35H,14-18H2,1-3H3,(H,37,39)/b7-6+
• InChIKey: YDQFEBZNEDFPNV-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.32942
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.071688
• LogD (pH = 7.4): 5.0807786
• Log P: 5.080945
• 摩尔折射率: 169.7978 cm^3
• 极化性: 64.58841 Å^3
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 5.94
• LOG S: -8.69
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 11