[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C21H20FNO5S — CID 8517688

IUPAC[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)/C=C/c3ccc(F)cc3)ccc21
InChIInChI=1S/C21H20FNO5S/c1-2-29(26,27)23-12-11-16-13-17(6-9-19(16)23)20(24)14-28-21(25)10-5-15-3-7-18(22)8-4-15/h3-10,13H,2,11-12,14H2,1H3/b10-5+
InChIKeyAZRYXUUZUGWQMM-BJMVGYQFSA-N
MW417.46 g/mol
LogP2.98
Rot. Bonds7

About [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 8517688) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID8517688
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)/C=C/c3ccc(F)cc3)ccc21
InChIInChI=1S/C21H20FNO5S/c1-2-29(26,27)23-12-11-16-13-17(6-9-19(16)23)20(24)14-28-21(25)10-5-15-3-7-18(22)8-4-15/h3-10,13H,2,11-12,14H2,1H3/b10-5+
InChIKeyAZRYXUUZUGWQMM-BJMVGYQFSA-N
XLogP2.98
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7540300
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 8588857
1-ethylsulfonyl-5-fluoro-2,3-dihydroindole
CID 110713992
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8528770
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7561237
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8588922
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate
CID 55373885
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46811217
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971851
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
2-(2,4-dichlorophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 7541316
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55374152

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 8517688) is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)/C=C/c3ccc(F)cc3)ccc21.
What is the InChIKey of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is AZRYXUUZUGWQMM-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H20FNO5S/c1-2-29(26,27)23-12-11-16-13-17(6-9-19(16)23)20(24)14-28-21(25)10-5-15-3-7-18(22)8-4-15/h3-10,13H,2,11-12,14H2,1H3/b10-5+.
What are the key properties of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 417.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8517688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).