[3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate

C21H21ClFN3O6S — CID 118570612

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
• PubChem CID: 118570612
• Molecular Formula: C21H21ClFN3O6S
• Molecular Weight: 497.93 g/mol
• Exact Mass: 497.08
• IUPAC Name: [3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
• SMILES: CS(=O)(=O)N1CCc2cc(N3CCC(O)(OC(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21
• 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)
• InChIKey: UFDRIPXIJNYCEX-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
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'}

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).