About [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate
[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate (PubChem CID 59069113) has the molecular formula C25H22FN7O5
and a molecular weight of 519.49 g/mol. Its IUPAC name is [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate.
Molecular Properties
| Compound Name | [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate |
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| PubChem CID | 59069113 |
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| Molecular Formula | C25H22FN7O5 |
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| Molecular Weight | 519.49 g/mol |
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| Exact Mass | 519.17 |
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| IUPAC Name | [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate |
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| SMILES | CC(=O)OCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 |
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| InChI | InChI=1S/C25H22FN7O5/c1-15(34)38-14-33-29-23(28-30-33)17-7-8-19(26)20-18(13-27-21(17)20)22(35)25(37)32-11-9-31(10-12-32)24(36)16-5-3-2-4-6-16/h2-8,13,27H,9-12,14H2,1H3 |
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| InChIKey | LVBMUOSCBDDRGC-UHFFFAOYSA-N |
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| XLogP | 1.65 |
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| TPSA | 143.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.49 |
| LogP ≤ 5 | 1.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate?
The IUPAC name of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate (CID 59069113) is [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate.
What is the SMILES notation for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate?
The canonical SMILES for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate is CC(=O)OCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate?
The InChIKey is LVBMUOSCBDDRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O5/c1-15(34)38-14-33-29-23(28-30-33)17-7-8-19(26)20-18(13-27-21(17)20)22(35)25(37)32-11-9-31(10-12-32)24(36)16-5-3-2-4-6-16/h2-8,13,27H,9-12,14H2,1H3.
What are the key properties of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate?
[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate has a molecular weight of 519.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate is sourced from PubChem (CID 59069113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).