About 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide (PubChem CID 90746508) has the molecular formula C35H34FN5O2
and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide |
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| PubChem CID | 90746508 |
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| Molecular Formula | C35H34FN5O2 |
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| Molecular Weight | 575.69 g/mol |
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| Exact Mass | 575.27 |
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| IUPAC Name | 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide |
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| SMILES | CN(C(=O)CN1CCN(Cc2ccccc2)CC1)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1 |
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| InChI | InChI=1S/C35H34FN5O2/c1-39(32(42)24-41-20-18-40(19-21-41)23-25-8-4-2-5-9-25)29-15-13-28(14-16-29)37-34(26-10-6-3-7-11-26)33-30-17-12-27(36)22-31(30)38-35(33)43/h2-17,22,33H,18-21,23-24H2,1H3,(H,38,43)/b37-34+ |
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| InChIKey | YPCOATFIXFCREC-NFSLGCCLSA-N |
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| XLogP | 5.46 |
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| TPSA | 68.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.69 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide (CID 90746508) is 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide is CN(C(=O)CN1CCN(Cc2ccccc2)CC1)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide?
The InChIKey is YPCOATFIXFCREC-NFSLGCCLSA-N. The full InChI is InChI=1S/C35H34FN5O2/c1-39(32(42)24-41-20-18-40(19-21-41)23-25-8-4-2-5-9-25)29-15-13-28(14-16-29)37-34(26-10-6-3-7-11-26)33-30-17-12-27(36)22-31(30)38-35(33)43/h2-17,22,33H,18-21,23-24H2,1H3,(H,38,43)/b37-34+.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide?
2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide has a molecular weight of 575.69 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 90746508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).