About 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 24889634) has the molecular formula C31H37ClFN5O3
and a molecular weight of 582.12 g/mol. Its IUPAC name is 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
Molecular Properties
| Compound Name | 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone |
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| PubChem CID | 24889634 |
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| Molecular Formula | C31H37ClFN5O3 |
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| Molecular Weight | 582.12 g/mol |
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| Exact Mass | 581.26 |
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| IUPAC Name | 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone |
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| SMILES | O=C(CN1CCN(C(=O)c2[nH]c3ccccc3c2CN2CCC(c3c(F)cccc3Cl)CC2)CC1)N1CCOCC1 |
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| InChI | InChI=1S/C31H37ClFN5O3/c32-25-5-3-6-26(33)29(25)22-8-10-35(11-9-22)20-24-23-4-1-2-7-27(23)34-30(24)31(40)38-14-12-36(13-15-38)21-28(39)37-16-18-41-19-17-37/h1-7,22,34H,8-21H2 |
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| InChIKey | TXMHVRXYNSUYNS-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 72.12 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.12 |
| LogP ≤ 5 | 3.96 |
| 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-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 24889634) is 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is O=C(CN1CCN(C(=O)c2[nH]c3ccccc3c2CN2CCC(c3c(F)cccc3Cl)CC2)CC1)N1CCOCC1.
What is the InChIKey of 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is TXMHVRXYNSUYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN5O3/c32-25-5-3-6-26(33)29(25)22-8-10-35(11-9-22)20-24-23-4-1-2-7-27(23)34-30(24)31(40)38-14-12-36(13-15-38)21-28(39)37-16-18-41-19-17-37/h1-7,22,34H,8-21H2.
What are the key properties of 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 582.12 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 24889634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).