About tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate
tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate (PubChem CID 101126554) has the molecular formula C29H23F3N2O7S
and a molecular weight of 600.57 g/mol. Its IUPAC name is tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate |
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| PubChem CID | 101126554 |
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| Molecular Formula | C29H23F3N2O7S |
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| Molecular Weight | 600.57 g/mol |
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| Exact Mass | 600.12 |
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| IUPAC Name | tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate |
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| SMILES | CN1C(=O)C(c2cc3ccccc3cc2OS(=O)(=O)C(F)(F)F)=C(c2cn(C(=O)OC(C)(C)C)c3ccccc23)C1=O |
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| InChI | InChI=1S/C29H23F3N2O7S/c1-28(2,3)40-27(37)34-15-20(18-11-7-8-12-21(18)34)24-23(25(35)33(4)26(24)36)19-13-16-9-5-6-10-17(16)14-22(19)41-42(38,39)29(30,31)32/h5-15H,1-4H3 |
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| InChIKey | ZQFBJMOLXNJAGV-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 111.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.57 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate (CID 101126554) is tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate is CN1C(=O)C(c2cc3ccccc3cc2OS(=O)(=O)C(F)(F)F)=C(c2cn(C(=O)OC(C)(C)C)c3ccccc23)C1=O.
What is the InChIKey of tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate?
The InChIKey is ZQFBJMOLXNJAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O7S/c1-28(2,3)40-27(37)34-15-20(18-11-7-8-12-21(18)34)24-23(25(35)33(4)26(24)36)19-13-16-9-5-6-10-17(16)14-22(19)41-42(38,39)29(30,31)32/h5-15H,1-4H3.
What are the key properties of tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate?
tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate has a molecular weight of 600.57 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 101126554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).