About 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide
2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide (PubChem CID 69071114) has the molecular formula C28H32Cl2N4O3
and a molecular weight of 543.50 g/mol. Its IUPAC name is 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide |
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| PubChem CID | 69071114 |
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| Molecular Formula | C28H32Cl2N4O3 |
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| Molecular Weight | 543.50 g/mol |
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| Exact Mass | 542.19 |
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| IUPAC Name | 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide |
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| SMILES | CNC(=O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(Cl)cccc3Cl)CC2)c2ccccc21 |
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| InChI | InChI=1S/C28H32Cl2N4O3/c1-31-25(35)18-34-24-8-3-2-5-20(24)21(27(34)28(36)33-13-15-37-16-14-33)17-32-11-9-19(10-12-32)26-22(29)6-4-7-23(26)30/h2-8,19H,9-18H2,1H3,(H,31,35) |
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| InChIKey | JTXIBVHVVCEUIS-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 66.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.50 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide (CID 69071114) is 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(Cl)cccc3Cl)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide?
The InChIKey is JTXIBVHVVCEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O3/c1-31-25(35)18-34-24-8-3-2-5-20(24)21(27(34)28(36)33-13-15-37-16-14-33)17-32-11-9-19(10-12-32)26-22(29)6-4-7-23(26)30/h2-8,19H,9-18H2,1H3,(H,31,35).
What are the key properties of 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide?
2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide has a molecular weight of 543.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 69071114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).