About (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
(1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide (PubChem CID 138502255) has the molecular formula C26H18ClF3N4O
and a molecular weight of 494.90 g/mol. Its IUPAC name is (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide.
Molecular Properties
| Compound Name | (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide |
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| PubChem CID | 138502255 |
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| Molecular Formula | C26H18ClF3N4O |
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| Molecular Weight | 494.90 g/mol |
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| Exact Mass | 494.11 |
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| IUPAC Name | (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide |
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| SMILES | Cc1cccc2c(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)cn(Cc3ccccc3)c12 |
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| InChI | InChI=1S/C26H18ClF3N4O/c1-16-6-5-9-19-20(15-34(24(16)19)14-17-7-3-2-4-8-17)25(35)23(13-31)33-32-18-10-11-22(27)21(12-18)26(28,29)30/h2-12,15,32H,14H2,1H3/b33-23+ |
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| InChIKey | LBEFVPVIUHONKR-GZZLJNBRSA-N |
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| XLogP | 6.84 |
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| TPSA | 70.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.90 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide (CID 138502255) is (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide is Cc1cccc2c(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)cn(Cc3ccccc3)c12.
What is the InChIKey of (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?
The InChIKey is LBEFVPVIUHONKR-GZZLJNBRSA-N. The full InChI is InChI=1S/C26H18ClF3N4O/c1-16-6-5-9-19-20(15-34(24(16)19)14-17-7-3-2-4-8-17)25(35)23(13-31)33-32-18-10-11-22(27)21(12-18)26(28,29)30/h2-12,15,32H,14H2,1H3/b33-23+.
What are the key properties of (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide?
(1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide has a molecular weight of 494.90 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138502255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).