About carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate (PubChem CID 155268286) has the molecular formula C25H17Cl2N5O6S
and a molecular weight of 586.41 g/mol. Its IUPAC name is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate.
Molecular Properties
| Compound Name | carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate |
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| PubChem CID | 155268286 |
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| Molecular Formula | C25H17Cl2N5O6S |
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| Molecular Weight | 586.41 g/mol |
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| Exact Mass | 585.03 |
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| IUPAC Name | carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate |
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| SMILES | Cc1ccc(S(=O)(=O)n2ccc3cc(Oc4c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc4Cl)ccc32)cc1 |
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| InChI | InChI=1S/C25H17Cl2N5O6S/c1-14-2-5-18(6-3-14)39(35,36)32-9-8-15-10-17(4-7-22(15)32)37-23-19(26)11-16(12-20(23)27)30-31-21(13-28)24(33)38-25(29)34/h2-12,30H,1H3,(H2,29,34) |
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| InChIKey | QIVZMNSFVJKPSB-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 165.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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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 | 586.41 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate?
The IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate (CID 155268286) is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate.
What is the SMILES notation for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate?
The canonical SMILES for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate is Cc1ccc(S(=O)(=O)n2ccc3cc(Oc4c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc4Cl)ccc32)cc1.
What is the InChIKey of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate?
The InChIKey is QIVZMNSFVJKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N5O6S/c1-14-2-5-18(6-3-14)39(35,36)32-9-8-15-10-17(4-7-22(15)32)37-23-19(26)11-16(12-20(23)27)30-31-21(13-28)24(33)38-25(29)34/h2-12,30H,1H3,(H2,29,34).
What are the key properties of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate?
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate has a molecular weight of 586.41 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetate is sourced from PubChem (CID 155268286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).