ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate

C22H19FN2O5 — CID 102340599

IUPACethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)[C@]1([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H19FN2O5/c1-3-30-21(29)22(15-9-4-5-10-17(15)24(2)20(22)28)16-12-18(26)25(19(16)27)14-8-6-7-13(23)11-14/h4-11,16H,3,12H2,1-2H3/t16-,22-/m1/s1
InChIKeyQIFAXHQAERMWMA-OPAMFIHVSA-N
MW410.40 g/mol
LogP2.18
Rot. Bonds4

About ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate

ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate (PubChem CID 102340599) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate
PubChem CID102340599
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Nameethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)[C@]1([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H19FN2O5/c1-3-30-21(29)22(15-9-4-5-10-17(15)24(2)20(22)28)16-12-18(26)25(19(16)27)14-8-6-7-13(23)11-14/h4-11,16H,3,12H2,1-2H3/t16-,22-/m1/s1
InChIKeyQIFAXHQAERMWMA-OPAMFIHVSA-N
XLogP2.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate with MolForge

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Related Compounds

ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
CID 139040136
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate
CID 122219581
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
2-amino-1-(3-fluorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 6496468
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
CID 89207064
3-(3-fluorophenyl)-5-hydroxy-1-methylimidazolidine-2,4-dione
CID 19846702
ethyl 1,3-dimethyl-2-methylideneindole-3-carboxylate
CID 22486115

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate (CID 102340599) is ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate is CCOC(=O)[C@]1([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)C(=O)N(C)c2ccccc21.
What is the InChIKey of ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate?
The InChIKey is QIFAXHQAERMWMA-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-3-30-21(29)22(15-9-4-5-10-17(15)24(2)20(22)28)16-12-18(26)25(19(16)27)14-8-6-7-13(23)11-14/h4-11,16H,3,12H2,1-2H3/t16-,22-/m1/s1.
What are the key properties of ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate?
ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate is sourced from PubChem (CID 102340599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).