About methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate
methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate (PubChem CID 507971) has the molecular formula C31H26FN7O5
and a molecular weight of 595.59 g/mol. Its IUPAC name is methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate |
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| PubChem CID | 507971 |
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| Molecular Formula | C31H26FN7O5 |
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| Molecular Weight | 595.59 g/mol |
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| Exact Mass | 595.20 |
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| IUPAC Name | methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate |
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| SMILES | COC(=O)c1ccc(Cn2nnc(-c3ccc(F)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1 |
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| InChI | InChI=1S/C31H26FN7O5/c1-44-31(43)21-9-7-19(8-10-21)18-39-35-28(34-36-39)22-11-12-24(32)25-23(17-33-26(22)25)27(40)30(42)38-15-13-37(14-16-38)29(41)20-5-3-2-4-6-20/h2-12,17,33H,13-16,18H2,1H3 |
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| InChIKey | KABMZXASVHMMHQ-UHFFFAOYSA-N |
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| XLogP | 2.96 |
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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 | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 595.59 |
| LogP ≤ 5 | 2.96 |
| 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 methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate (CID 507971) is methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nnc(-c3ccc(F)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1.
What is the InChIKey of methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate?
The InChIKey is KABMZXASVHMMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O5/c1-44-31(43)21-9-7-19(8-10-21)18-39-35-28(34-36-39)22-11-12-24(32)25-23(17-33-26(22)25)27(40)30(42)38-15-13-37(14-16-38)29(41)20-5-3-2-4-6-20/h2-12,17,33H,13-16,18H2,1H3.
What are the key properties of methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate?
methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate has a molecular weight of 595.59 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate is sourced from PubChem (CID 507971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).