About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 59277469) has the molecular formula C25H20Cl2F3IN4O4S
and a molecular weight of 727.33 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate |
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| PubChem CID | 59277469 |
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| Molecular Formula | C25H20Cl2F3IN4O4S |
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| Molecular Weight | 727.33 g/mol |
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| Exact Mass | 725.96 |
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| IUPAC Name | tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate |
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| SMILES | CC(C)(C)OC(=O)CN(c1ccc2c(c1)c(I)cn2-c1cc(C(F)(F)F)cnn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1 |
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| InChI | InChI=1S/C25H20Cl2F3IN4O4S/c1-24(2,3)39-23(36)13-35(40(37,38)18-8-15(26)7-16(27)9-18)17-4-5-21-19(10-17)20(31)12-34(21)22-6-14(11-32-33-22)25(28,29)30/h4-12H,13H2,1-3H3 |
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| InChIKey | CLYOKLUQZLHNJY-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 94.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 727.33 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 59277469) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(c1)c(I)cn2-c1cc(C(F)(F)F)cnn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate?
The InChIKey is CLYOKLUQZLHNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3IN4O4S/c1-24(2,3)39-23(36)13-35(40(37,38)18-8-15(26)7-16(27)9-18)17-4-5-21-19(10-17)20(31)12-34(21)22-6-14(11-32-33-22)25(28,29)30/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 727.33 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59277469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).