About N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 16745794) has the molecular formula C29H22F3N5O3
and a molecular weight of 545.52 g/mol. Its IUPAC name is N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide |
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| PubChem CID | 16745794 |
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| Molecular Formula | C29H22F3N5O3 |
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| Molecular Weight | 545.52 g/mol |
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| Exact Mass | 545.17 |
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| IUPAC Name | N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide |
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| SMILES | Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C29H22F3N5O3/c1-16-7-8-20(12-25(16)36-28(40)26(38)23-13-33-24-6-4-3-5-22(23)24)35-27(39)18-9-19(29(30,31)32)11-21(10-18)37-14-17(2)34-15-37/h3-15,33H,1-2H3,(H,35,39)(H,36,40) |
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| InChIKey | GYBXVYMSQAXYHC-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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| TPSA | 108.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.52 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 16745794) is N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is GYBXVYMSQAXYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O3/c1-16-7-8-20(12-25(16)36-28(40)26(38)23-13-33-24-6-4-3-5-22(23)24)35-27(39)18-9-19(29(30,31)32)11-21(10-18)37-14-17(2)34-15-37/h3-15,33H,1-2H3,(H,35,39)(H,36,40).
What are the key properties of N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 545.52 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 16745794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).