About [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
[3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (PubChem CID 118570612) has the molecular formula C21H21ClFN3O6S
and a molecular weight of 497.93 g/mol. Its IUPAC name is [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.
Molecular Properties
| Compound Name | [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate |
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| PubChem CID | 118570612 |
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| Molecular Formula | C21H21ClFN3O6S |
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| Molecular Weight | 497.93 g/mol |
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| Exact Mass | 497.08 |
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| IUPAC Name | [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate |
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| SMILES | CS(=O)(=O)N1CCc2cc(N3CCC(O)(OC(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21 |
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| InChI | InChI=1S/C21H21ClFN3O6S/c1-33(30,31)26-6-4-14-10-17(2-3-18(14)26)25-7-5-21(29,19(25)27)32-20(28)24-12-13-8-15(22)11-16(23)9-13/h2-3,8-11,29H,4-7,12H2,1H3,(H,24,28) |
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| InChIKey | UFDRIPXIJNYCEX-UHFFFAOYSA-N |
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| XLogP | 2.15 |
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| TPSA | 116.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.93 |
| LogP ≤ 5 | 2.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The IUPAC name of [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (CID 118570612) is [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The canonical SMILES for [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is CS(=O)(=O)N1CCc2cc(N3CCC(O)(OC(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21.
What is the InChIKey of [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The InChIKey is UFDRIPXIJNYCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O6S/c1-33(30,31)26-6-4-14-10-17(2-3-18(14)26)25-7-5-21(29,19(25)27)32-20(28)24-12-13-8-15(22)11-16(23)9-13/h2-3,8-11,29H,4-7,12H2,1H3,(H,24,28).
What are the key properties of [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
[3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate has a molecular weight of 497.93 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118570612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).