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

C21H19ClFN3O6S — CID 118570376

IUPAC[3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
SMILESCS(=O)(=O)n1ccc2cc(N3CCC(O)(OC(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21
InChIInChI=1S/C21H19ClFN3O6S/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/h2-4,6,8-11,29H,5,7,12H2,1H3,(H,24,28)
InChIKeyVDHMKHKNMXQSOA-UHFFFAOYSA-N
MW495.92 g/mol
LogP2.59
Rot. Bonds5

About [3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate

[3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (PubChem CID 118570376) has the molecular formula C21H19ClFN3O6S and a molecular weight of 495.92 g/mol. Its IUPAC name is [3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
PubChem CID118570376
Molecular FormulaC21H19ClFN3O6S
Molecular Weight495.92 g/mol
Exact Mass495.07
IUPAC Name[3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
SMILESCS(=O)(=O)n1ccc2cc(N3CCC(O)(OC(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21
InChIInChI=1S/C21H19ClFN3O6S/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/h2-4,6,8-11,29H,5,7,12H2,1H3,(H,24,28)
InChIKeyVDHMKHKNMXQSOA-UHFFFAOYSA-N
XLogP2.59
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The IUPAC name of [3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (CID 118570376) is [3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The canonical SMILES for [3-hydroxy-1-(1-methylsulfonylindol-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-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The InChIKey is VDHMKHKNMXQSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O6S/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/h2-4,6,8-11,29H,5,7,12H2,1H3,(H,24,28).
What are the key properties of [3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
[3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate has a molecular weight of 495.92 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118570376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).