About [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate
[4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate (PubChem CID 175408286) has the molecular formula C29H29FN4O5
and a molecular weight of 532.57 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate.
Molecular Properties
| Compound Name | [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate |
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| PubChem CID | 175408286 |
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| Molecular Formula | C29H29FN4O5 |
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| Molecular Weight | 532.57 g/mol |
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| Exact Mass | 532.21 |
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| IUPAC Name | [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate |
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| SMILES | CCc1ccc(NC(=O)Nc2c(C)n(C(=O)OOC(=O)c3ccc(CN(C)C)cc3)c3ccc(F)cc23)cc1 |
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| InChI | InChI=1S/C29H29FN4O5/c1-5-19-8-13-23(14-9-19)31-28(36)32-26-18(2)34(25-15-12-22(30)16-24(25)26)29(37)39-38-27(35)21-10-6-20(7-11-21)17-33(3)4/h6-16H,5,17H2,1-4H3,(H2,31,32,36) |
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| InChIKey | FEAOPQQKNBIXHK-UHFFFAOYSA-N |
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| XLogP | 6.11 |
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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 | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.57 |
| LogP ≤ 5 | 6.11 |
| 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] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate?
The IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate (CID 175408286) is [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate.
What is the SMILES notation for [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate?
The canonical SMILES for [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate is CCc1ccc(NC(=O)Nc2c(C)n(C(=O)OOC(=O)c3ccc(CN(C)C)cc3)c3ccc(F)cc23)cc1.
What is the InChIKey of [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate?
The InChIKey is FEAOPQQKNBIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-5-19-8-13-23(14-9-19)31-28(36)32-26-18(2)34(25-15-12-22(30)16-24(25)26)29(37)39-38-27(35)21-10-6-20(7-11-21)17-33(3)4/h6-16H,5,17H2,1-4H3,(H2,31,32,36).
What are the key properties of [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate?
[4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate has a molecular weight of 532.57 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate is sourced from PubChem (CID 175408286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).