About [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone (PubChem CID 11168844) has the molecular formula C29H35BrN4O2
and a molecular weight of 551.53 g/mol. Its IUPAC name is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone |
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| PubChem CID | 11168844 |
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| Molecular Formula | C29H35BrN4O2 |
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| Molecular Weight | 551.53 g/mol |
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| Exact Mass | 550.19 |
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| IUPAC Name | [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone |
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| SMILES | CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)CC1 |
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| InChI | InChI=1S/C29H35BrN4O2/c1-3-36-32-27(21-4-7-25(30)8-5-21)22-11-16-34(17-12-22)29(2)13-18-33(19-14-29)28(35)24-6-9-26-23(20-24)10-15-31-26/h4-10,15,20,22,31H,3,11-14,16-19H2,1-2H3/b32-27+ |
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| InChIKey | UESHPRBCZJSHSA-QVAGMWBUSA-N |
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| XLogP | 6.08 |
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| TPSA | 60.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.53 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone (CID 11168844) is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)CC1.
What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone?
The InChIKey is UESHPRBCZJSHSA-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H35BrN4O2/c1-3-36-32-27(21-4-7-25(30)8-5-21)22-11-16-34(17-12-22)29(2)13-18-33(19-14-29)28(35)24-6-9-26-23(20-24)10-15-31-26/h4-10,15,20,22,31H,3,11-14,16-19H2,1-2H3/b32-27+.
What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone?
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone has a molecular weight of 551.53 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 11168844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).