ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

C20H18FNO4S — CID 77260514

IUPACethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12
InChIInChI=1S/C20H18FNO4S/c1-3-26-20(23)11-6-15-13-22(19-12-16(21)7-10-18(15)19)27(24,25)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3
InChIKeyFXBVGVLAVNDCQE-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.90
Rot. Bonds5

About ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (PubChem CID 77260514) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
PubChem CID77260514
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Nameethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12
InChIInChI=1S/C20H18FNO4S/c1-3-26-20(23)11-6-15-13-22(19-12-16(21)7-10-18(15)19)27(24,25)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3
InChIKeyFXBVGVLAVNDCQE-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'}

Analyze ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-(1-tosyl-1H-indol-3-yl)ethanamine
CID 44438719
2-[3-[2-[Benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 23661689
2-[3-[2-[(3,5-Ditritiophenyl)methyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 44443308
(E)-N-hydroxy-3-[4-[2-(1-methylindol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 118712709
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one
CID 155531183
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
CID 155533590
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 9929294
1-(4-Methylphenyl)sulfonyl-3-phenylindole
CID 11302446
[3-(1-Benzenesulfonyl-1H-pyrrol-2-ylmethyl)-5-fluoro-2-methyl-indol-1-yl]-acetic acid
CID 11856120
diethyl {[5-(dimethylsulfamoyl)-1-methyl-1H-indol-3-yl]methylidene}propanedioate
CID 3100934
2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioic acid diethyl ester
CID 3127906
4-(1-Benzenesulfonyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44388986

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (CID 77260514) is ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is CCOC(=O)C=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12.
What is the InChIKey of ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The InChIKey is FXBVGVLAVNDCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-3-26-20(23)11-6-15-13-22(19-12-16(21)7-10-18(15)19)27(24,25)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
ethyl 3-[6-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-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 77260514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).