[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate

C22H21ClFN3O6 — CID 118570472

IUPAC[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate
SMILESCOC(=O)ON1CCc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21
InChIInChI=1S/C22H21ClFN3O6/c1-32-21(30)33-27-6-4-14-10-17(2-3-18(14)27)26-7-5-22(31,20(26)29)19(28)25-12-13-8-15(23)11-16(24)9-13/h2-3,8-11,31H,4-7,12H2,1H3,(H,25,28)
InChIKeyLIEQUVGMIPGKRZ-UHFFFAOYSA-N
MW477.88 g/mol
LogP2.32
Rot. Bonds5

About [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate

[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate (PubChem CID 118570472) has the molecular formula C22H21ClFN3O6 and a molecular weight of 477.88 g/mol. Its IUPAC name is [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate.

Molecular Properties

Compound Name[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate
PubChem CID118570472
Molecular FormulaC22H21ClFN3O6
Molecular Weight477.88 g/mol
Exact Mass477.11
IUPAC Name[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate
SMILESCOC(=O)ON1CCc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21
InChIInChI=1S/C22H21ClFN3O6/c1-32-21(30)33-27-6-4-14-10-17(2-3-18(14)27)26-7-5-22(31,20(26)29)19(28)25-12-13-8-15(23)11-16(24)9-13/h2-3,8-11,31H,4-7,12H2,1H3,(H,25,28)
InChIKeyLIEQUVGMIPGKRZ-UHFFFAOYSA-N
XLogP2.32
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
[3-hydroxy-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 118570612
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 118884373
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815256
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide
CID 170650182
3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 149364242
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpiperidine-3-carboxamide
CID 71745053
3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one
CID 118884374
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 71815829
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 175974265
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304871
1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130307900

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate?
The IUPAC name of [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate (CID 118570472) is [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate.
What is the SMILES notation for [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate?
The canonical SMILES for [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate is COC(=O)ON1CCc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21.
What is the InChIKey of [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate?
The InChIKey is LIEQUVGMIPGKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O6/c1-32-21(30)33-27-6-4-14-10-17(2-3-18(14)27)26-7-5-22(31,20(26)29)19(28)25-12-13-8-15(23)11-16(24)9-13/h2-3,8-11,31H,4-7,12H2,1H3,(H,25,28).
What are the key properties of [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate?
[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate has a molecular weight of 477.88 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate is sourced from PubChem (CID 118570472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).