About 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 146449533) has the molecular formula C35H41N5O2
and a molecular weight of 563.75 g/mol. Its IUPAC name is 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.
Molecular Properties
| Compound Name | 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone |
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| PubChem CID | 146449533 |
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| Molecular Formula | C35H41N5O2 |
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| Molecular Weight | 563.75 g/mol |
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| Exact Mass | 563.33 |
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| IUPAC Name | 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone |
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| SMILES | CCCCCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1 |
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| InChI | InChI=1S/C35H41N5O2/c1-4-5-6-9-16-39-17-18-40(34(41)21-29-24(2)37-31-15-14-28(42-3)20-30(29)31)33(23-39)35-36-22-32(38-35)27-13-12-25-10-7-8-11-26(25)19-27/h7-8,10-15,19-20,22,33,37H,4-6,9,16-18,21,23H2,1-3H3,(H,36,38) |
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| InChIKey | GQPFIEJDHCBYTO-UHFFFAOYSA-N |
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| XLogP | 7.04 |
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| TPSA | 77.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.75 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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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Analyze 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (CID 146449533) is 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is CCCCCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1.
What is the InChIKey of 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is GQPFIEJDHCBYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O2/c1-4-5-6-9-16-39-17-18-40(34(41)21-29-24(2)37-31-15-14-28(42-3)20-30(29)31)33(23-39)35-36-22-32(38-35)27-13-12-25-10-7-8-11-26(25)19-27/h7-8,10-15,19-20,22,33,37H,4-6,9,16-18,21,23H2,1-3H3,(H,36,38).
What are the key properties of 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 563.75 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 146449533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).