About [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate
[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate (PubChem CID 175407587) has the molecular formula C28H24F4N4O5
and a molecular weight of 572.52 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate.
Molecular Properties
| Compound Name | [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate |
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| PubChem CID | 175407587 |
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| Molecular Formula | C28H24F4N4O5 |
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| Molecular Weight | 572.52 g/mol |
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| Exact Mass | 572.17 |
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| IUPAC Name | [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate |
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| SMILES | Cc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1 |
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| InChI | InChI=1S/C28H24F4N4O5/c1-16-24(34-26(38)33-21-11-8-19(9-12-21)28(30,31)32)22-14-20(29)10-13-23(22)36(16)27(39)41-40-25(37)18-6-4-17(5-7-18)15-35(2)3/h4-14H,15H2,1-3H3,(H2,33,34,38) |
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| InChIKey | JCDYJYVVXVOIPD-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 101.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.52 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate?
The IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate (CID 175407587) is [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate.
What is the SMILES notation for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate?
The canonical SMILES for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate is Cc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate?
The InChIKey is JCDYJYVVXVOIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O5/c1-16-24(34-26(38)33-21-11-8-19(9-12-21)28(30,31)32)22-14-20(29)10-13-23(22)36(16)27(39)41-40-25(37)18-6-4-17(5-7-18)15-35(2)3/h4-14H,15H2,1-3H3,(H2,33,34,38).
What are the key properties of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate?
[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate has a molecular weight of 572.52 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate is sourced from PubChem (CID 175407587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).