ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

C20H18FNO4S — CID 77260635

IUPACethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2c(F)cccc12
InChIInChI=1S/C20H18FNO4S/c1-3-26-19(23)12-9-15-13-22(20-17(15)5-4-6-18(20)21)27(24,25)16-10-7-14(2)8-11-16/h4-13H,3H2,1-2H3
InChIKeyGQDHCYWRXGNWHA-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.90
Rot. Bonds5

About ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (PubChem CID 77260635) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
PubChem CID77260635
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Nameethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2c(F)cccc12
InChIInChI=1S/C20H18FNO4S/c1-3-26-19(23)12-9-15-13-22(20-17(15)5-4-6-18(20)21)27(24,25)16-10-7-14(2)8-11-16/h4-13H,3H2,1-2H3
InChIKeyGQDHCYWRXGNWHA-UHFFFAOYSA-N
XLogP3.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.90
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

diethyl {[5-(dimethylsulfamoyl)-1-methyl-1H-indol-3-yl]methylidene}propanedioate
CID 3100934
3-(1-benzenesulfonyl-1H-indol-5-yl)-acrylic acid
CID 53464768
methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate
CID 102225962
4,5,6,7-Tetrafluoro-3-methyl-1-(4-methylbenzene-1-sulfonyl)-1H-indole
CID 15584723
Indole, 3-ethyl-N-p-toluenesulfonyl-
CID 562902
[4,5,6,7-Tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
CID 15584728
5-Fluoro-1-(4-methylphenyl)sulfonyl-3-phenylindole
CID 132573366
methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate
CID 134906757
butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate
CID 139262427
Methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate
CID 154715470
Ethyl (e)-3-(3-(1-(4-fluorophenyl)-2-((4-methylphenyl)sulfonamido)vinyl)-1-methyl-1h-indol-2-yl)acrylate
CID 166175358
Ethyl (e)-3-(3-(1-(3-fluorophenyl)-2-((4-methylphenyl)sulfonamido)vinyl)-1-methyl-1h-indol-2-yl)acrylate
CID 166175360

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (CID 77260635) is ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is CCOC(=O)C=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2c(F)cccc12.
What is the InChIKey of ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The InChIKey is GQDHCYWRXGNWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-3-26-19(23)12-9-15-13-22(20-17(15)5-4-6-18(20)21)27(24,25)16-10-7-14(2)8-11-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate has a molecular weight of 387.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 77260635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).