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

C20H19NO4S — CID 77260508

IUPACethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C20H19NO4S/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18/h4-14H,3H2,1-2H3
InChIKeyCLLZOOOTHGXRIA-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.76
Rot. Bonds5

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

ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate (PubChem CID 77260508) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
PubChem CID77260508
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Nameethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C20H19NO4S/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18/h4-14H,3H2,1-2H3
InChIKeyCLLZOOOTHGXRIA-UHFFFAOYSA-N
XLogP3.76
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-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

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
(E)-3-[1-(benzenesulfonyl)indol-6-yl]-N-hydroxyprop-2-enamide
CID 53464705
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
1-(Benzenesulfonyl)-6-methyl-indole
CID 14197466
N-Tosyl-6-methylindole
CID 14567400
1-[1-(4-Ethylphenyl)sulfonyl-6-methyl-indol-3-yl]ethanone
CID 46871651
1-(4-Ethylphenyl)sulfonyl-6-methyl-indole
CID 46890741
3-Methyl-1-tosyl-1H-indole
CID 12234019
3-(1-benzenesulfonyl-1H-indol-5-yl)-acrylic acid
CID 53464768
1-[6-Methyl-1-(p-tolylsulfonyl)indol-3-yl]ethanone
CID 46890987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate (CID 77260508) is ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate?
The InChIKey is CLLZOOOTHGXRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate?
ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate is sourced from PubChem (CID 77260508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).