About 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide
2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide (PubChem CID 25186121) has the molecular formula C32H40N4O5
and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide.
Molecular Properties
| Compound Name | 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide |
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| PubChem CID | 25186121 |
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| Molecular Formula | C32H40N4O5 |
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| Molecular Weight | 560.70 g/mol |
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| Exact Mass | 560.30 |
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| IUPAC Name | 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide |
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| SMILES | COc1ccc2c(C(=O)C(=O)N(CCCN3CCCC3)C(C(=O)Nc3cccc(O)c3)C3CCCCC3)c[nH]c2c1 |
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| InChI | InChI=1S/C32H40N4O5/c1-41-25-13-14-26-27(21-33-28(26)20-25)30(38)32(40)36(18-8-17-35-15-5-6-16-35)29(22-9-3-2-4-10-22)31(39)34-23-11-7-12-24(37)19-23/h7,11-14,19-22,29,33,37H,2-6,8-10,15-18H2,1H3,(H,34,39) |
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| InChIKey | YCILOASXKIBXKK-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 114.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.70 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide?
The IUPAC name of 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide (CID 25186121) is 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide?
The canonical SMILES for 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide is COc1ccc2c(C(=O)C(=O)N(CCCN3CCCC3)C(C(=O)Nc3cccc(O)c3)C3CCCCC3)c[nH]c2c1.
What is the InChIKey of 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide?
The InChIKey is YCILOASXKIBXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-41-25-13-14-26-27(21-33-28(26)20-25)30(38)32(40)36(18-8-17-35-15-5-6-16-35)29(22-9-3-2-4-10-22)31(39)34-23-11-7-12-24(37)19-23/h7,11-14,19-22,29,33,37H,2-6,8-10,15-18H2,1H3,(H,34,39).
What are the key properties of 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide?
2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide has a molecular weight of 560.70 g/mol, XLogP of 4.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide is sourced from PubChem (CID 25186121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).