About methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate
methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate (PubChem CID 135414313) has the molecular formula C34H28ClF3N4O4S
and a molecular weight of 681.14 g/mol. Its IUPAC name is methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate |
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| PubChem CID | 135414313 |
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| Molecular Formula | C34H28ClF3N4O4S |
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| Molecular Weight | 681.14 g/mol |
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| Exact Mass | 680.15 |
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| IUPAC Name | methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate |
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| SMILES | COC(=O)c1ccc(CCSc2ccc3c(c2)c(/N=N/C(=O)Nc2ccc(C(F)(F)F)cc2Cl)c(O)n3CCc2ccccc2)cc1 |
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| InChI | InChI=1S/C34H28ClF3N4O4S/c1-46-32(44)23-9-7-22(8-10-23)16-18-47-25-12-14-29-26(20-25)30(31(43)42(29)17-15-21-5-3-2-4-6-21)40-41-33(45)39-28-13-11-24(19-27(28)35)34(36,37)38/h2-14,19-20,43H,15-18H2,1H3,(H,39,45)/b41-40+ |
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| InChIKey | WKGXRLNTCYGANH-CDJCAARLSA-N |
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| XLogP | 9.70 |
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| TPSA | 105.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.14 |
| LogP ≤ 5 | 9.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate?
The IUPAC name of methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate (CID 135414313) is methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate is COC(=O)c1ccc(CCSc2ccc3c(c2)c(/N=N/C(=O)Nc2ccc(C(F)(F)F)cc2Cl)c(O)n3CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate?
The InChIKey is WKGXRLNTCYGANH-CDJCAARLSA-N. The full InChI is InChI=1S/C34H28ClF3N4O4S/c1-46-32(44)23-9-7-22(8-10-23)16-18-47-25-12-14-29-26(20-25)30(31(43)42(29)17-15-21-5-3-2-4-6-21)40-41-33(45)39-28-13-11-24(19-27(28)35)34(36,37)38/h2-14,19-20,43H,15-18H2,1H3,(H,39,45)/b41-40+.
What are the key properties of methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate?
methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate has a molecular weight of 681.14 g/mol, XLogP of 9.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate is sourced from PubChem (CID 135414313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).