About 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole
4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole (PubChem CID 54268693) has the molecular formula C44H43F2N4O2+
and a molecular weight of 697.85 g/mol. Its IUPAC name is 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole.
Molecular Properties
| Compound Name | 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole |
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| PubChem CID | 54268693 |
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| Molecular Formula | C44H43F2N4O2+ |
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| Molecular Weight | 697.85 g/mol |
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| Exact Mass | 697.33 |
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| IUPAC Name | 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole |
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| SMILES | Fc1ccc2occ(CCCCC3C[N+](c4cccc5[nH]ccc45)(c4cccc5[nH]ccc45)CCN3CCCCc3coc4ccc(F)cc34)c2c1 |
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| InChI | InChI=1S/C44H43F2N4O2/c45-32-14-16-43-37(25-32)30(28-51-43)7-1-2-9-34-27-50(41-12-5-10-39-35(41)18-20-47-39,42-13-6-11-40-36(42)19-21-48-40)24-23-49(34)22-4-3-8-31-29-52-44-17-15-33(46)26-38(31)44/h5-6,10-21,25-26,28-29,34,47-48H,1-4,7-9,22-24,27H2/q+1 |
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| InChIKey | LKOARBBFDYQXHZ-UHFFFAOYSA-N |
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| XLogP | 11.18 |
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| TPSA | 61.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 697.85 |
| LogP ≤ 5 | 11.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole?
The IUPAC name of 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole (CID 54268693) is 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole.
What is the SMILES notation for 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole?
The canonical SMILES for 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole is Fc1ccc2occ(CCCCC3C[N+](c4cccc5[nH]ccc45)(c4cccc5[nH]ccc45)CCN3CCCCc3coc4ccc(F)cc34)c2c1.
What is the InChIKey of 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole?
The InChIKey is LKOARBBFDYQXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F2N4O2/c45-32-14-16-43-37(25-32)30(28-51-43)7-1-2-9-34-27-50(41-12-5-10-39-35(41)18-20-47-39,42-13-6-11-40-36(42)19-21-48-40)24-23-49(34)22-4-3-8-31-29-52-44-17-15-33(46)26-38(31)44/h5-6,10-21,25-26,28-29,34,47-48H,1-4,7-9,22-24,27H2/q+1.
What are the key properties of 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole?
4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole has a molecular weight of 697.85 g/mol, XLogP of 11.18, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis[4-(5-fluoro-1-benzofuran-3-yl)butyl]-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole is sourced from PubChem (CID 54268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).