About [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 24889638) has the molecular formula C29H36ClFN4O3
and a molecular weight of 543.08 g/mol. Its IUPAC name is [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone |
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| PubChem CID | 24889638 |
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| Molecular Formula | C29H36ClFN4O3 |
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| Molecular Weight | 543.08 g/mol |
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| Exact Mass | 542.25 |
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| IUPAC Name | [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone |
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| SMILES | O=C(c1[nH]c2ccccc2c1CN1CCC(c2c(F)cccc2Cl)CC1)N1CCN(CCOCCO)CC1 |
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| InChI | InChI=1S/C29H36ClFN4O3/c30-24-5-3-6-25(31)27(24)21-8-10-34(11-9-21)20-23-22-4-1-2-7-26(22)32-28(23)29(37)35-14-12-33(13-15-35)16-18-38-19-17-36/h1-7,21,32,36H,8-20H2 |
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| InChIKey | SVGFMXSVFQQXMX-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 72.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.08 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone (CID 24889638) is [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone is O=C(c1[nH]c2ccccc2c1CN1CCC(c2c(F)cccc2Cl)CC1)N1CCN(CCOCCO)CC1.
What is the InChIKey of [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is SVGFMXSVFQQXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN4O3/c30-24-5-3-6-25(31)27(24)21-8-10-34(11-9-21)20-23-22-4-1-2-7-26(22)32-28(23)29(37)35-14-12-33(13-15-35)16-18-38-19-17-36/h1-7,21,32,36H,8-20H2.
What are the key properties of [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 543.08 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24889638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).