About 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid
2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid (PubChem CID 69428171) has the molecular formula C23H18ClF4NO8
and a molecular weight of 547.84 g/mol. Its IUPAC name is 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid.
Molecular Properties
| Compound Name | 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid |
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| PubChem CID | 69428171 |
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| Molecular Formula | C23H18ClF4NO8 |
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| Molecular Weight | 547.84 g/mol |
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| Exact Mass | 547.07 |
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| IUPAC Name | 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid |
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| SMILES | COc1ccc(Cl)cc1C1(F)C(=O)N(COC(=O)C(CCC(=O)O)C(=O)O)c2cc(C(F)(F)F)ccc21 |
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| InChI | InChI=1S/C23H18ClF4NO8/c1-36-17-6-3-12(24)9-15(17)22(25)14-5-2-11(23(26,27)28)8-16(14)29(21(22)35)10-37-20(34)13(19(32)33)4-7-18(30)31/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,30,31)(H,32,33) |
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| InChIKey | FEEVHCACUXCEOI-UHFFFAOYSA-N |
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| XLogP | 3.99 |
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| TPSA | 130.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.84 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid?
The IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid (CID 69428171) is 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid.
What is the SMILES notation for 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid?
The canonical SMILES for 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid is COc1ccc(Cl)cc1C1(F)C(=O)N(COC(=O)C(CCC(=O)O)C(=O)O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid?
The InChIKey is FEEVHCACUXCEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4NO8/c1-36-17-6-3-12(24)9-15(17)22(25)14-5-2-11(23(26,27)28)8-16(14)29(21(22)35)10-37-20(34)13(19(32)33)4-7-18(30)31/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid?
2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid has a molecular weight of 547.84 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid is sourced from PubChem (CID 69428171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).