About [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone (PubChem CID 91558775) has the molecular formula C29H35BrN4O2
and a molecular weight of 551.53 g/mol. Its IUPAC name is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone |
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| PubChem CID | 91558775 |
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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-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone |
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| SMILES | CCONC(=C1CCN(C2(C)CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)CC1)c1ccc(Br)cc1 |
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| InChI | InChI=1S/C29H35BrN4O2/c1-3-36-32-27(22-6-8-25(30)9-7-22)23-11-16-34(17-12-23)29(2)13-18-33(19-14-29)28(35)24-5-4-21-10-15-31-26(21)20-24/h4-10,15,20,31-32H,3,11-14,16-19H2,1-2H3 |
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| InChIKey | FOQFOQJENQOTIF-UHFFFAOYSA-N |
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| XLogP | 5.97 |
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| TPSA | 60.60 Ų |
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| H-Bond Donors | 2 |
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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 | 5.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone (CID 91558775) is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone is CCONC(=C1CCN(C2(C)CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)CC1)c1ccc(Br)cc1.
What is the InChIKey of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone?
The InChIKey is FOQFOQJENQOTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O2/c1-3-36-32-27(22-6-8-25(30)9-7-22)23-11-16-34(17-12-23)29(2)13-18-33(19-14-29)28(35)24-5-4-21-10-15-31-26(21)20-24/h4-10,15,20,31-32H,3,11-14,16-19H2,1-2H3.
What are the key properties of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone?
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone has a molecular weight of 551.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 91558775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).