About [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone (PubChem CID 11157318) has the molecular formula C30H37BrN4O2
and a molecular weight of 565.56 g/mol. Its IUPAC name is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone |
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| PubChem CID | 11157318 |
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| Molecular Formula | C30H37BrN4O2 |
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| Molecular Weight | 565.56 g/mol |
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| Exact Mass | 564.21 |
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| IUPAC Name | [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone |
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| SMILES | CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4C)c3)CC2)CC1 |
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| InChI | InChI=1S/C30H37BrN4O2/c1-4-37-32-28(22-5-8-26(31)9-6-22)23-12-17-35(18-13-23)30(2)14-19-34(20-15-30)29(36)25-7-10-27-24(21-25)11-16-33(27)3/h5-11,16,21,23H,4,12-15,17-20H2,1-3H3/b32-28+ |
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| InChIKey | HUEPFACVFOTJFY-VEWQFJOQSA-N |
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| XLogP | 6.09 |
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| TPSA | 50.07 Ų |
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| H-Bond Donors | |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.56 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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]-(1-methylindol-5-yl)methanone?
The IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone (CID 11157318) is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone.
What is the SMILES notation for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone?
The canonical SMILES for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4C)c3)CC2)CC1.
What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone?
The InChIKey is HUEPFACVFOTJFY-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H37BrN4O2/c1-4-37-32-28(22-5-8-26(31)9-6-22)23-12-17-35(18-13-23)30(2)14-19-34(20-15-30)29(36)25-7-10-27-24(21-25)11-16-33(27)3/h5-11,16,21,23H,4,12-15,17-20H2,1-3H3/b32-28+.
What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone?
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone has a molecular weight of 565.56 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(1-methylindol-5-yl)methanone is sourced from PubChem (CID 11157318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).