About 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine
2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine (PubChem CID 87692434) has the molecular formula C26H20Cl3IN6O4S
and a molecular weight of 745.81 g/mol. Its IUPAC name is 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine.
Molecular Properties
| Compound Name | 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine |
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| PubChem CID | 87692434 |
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| Molecular Formula | C26H20Cl3IN6O4S |
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| Molecular Weight | 745.81 g/mol |
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| Exact Mass | 743.94 |
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| IUPAC Name | 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine |
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| SMILES | Cc1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)c(Cl)cc32)nn1.Cc1ccc(I)nn1 |
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| InChI | InChI=1S/C21H15Cl3N4O4S.C5H5IN2/c1-12-2-3-20(26-25-12)27-5-4-13-6-19(17(24)10-18(13)27)28(11-21(29)30)33(31,32)16-8-14(22)7-15(23)9-16;1-4-2-3-5(6)8-7-4/h2-10H,11H2,1H3,(H,29,30);2-3H,1H3 |
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| InChIKey | IUWYKRALNHJGPY-UHFFFAOYSA-N |
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| XLogP | 6.36 |
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| TPSA | 131.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 745.81 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine?
The IUPAC name of 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine (CID 87692434) is 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine.
What is the SMILES notation for 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine?
The canonical SMILES for 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine is Cc1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)c(Cl)cc32)nn1.Cc1ccc(I)nn1.
What is the InChIKey of 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine?
The InChIKey is IUWYKRALNHJGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N4O4S.C5H5IN2/c1-12-2-3-20(26-25-12)27-5-4-13-6-19(17(24)10-18(13)27)28(11-21(29)30)33(31,32)16-8-14(22)7-15(23)9-16;1-4-2-3-5(6)8-7-4/h2-10H,11H2,1H3,(H,29,30);2-3H,1H3.
What are the key properties of 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine?
2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine has a molecular weight of 745.81 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-1-(6-methylpyridazin-3-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid;3-iodo-6-methylpyridazine is sourced from PubChem (CID 87692434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).