ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

C21H18N2O4S — CID 67290439

IUPACethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc12
InChIInChI=1S/C21H18N2O4S/c1-3-27-21(24)11-7-17-14-23(20-10-6-16(13-22)12-19(17)20)28(25,26)18-8-4-15(2)5-9-18/h4-12,14H,3H2,1-2H3/b11-7+
InChIKeyOGPLRBWJBNZSRH-YRNVUSSQSA-N
MW394.45 g/mol
LogP3.63
Rot. Bonds5

About ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (PubChem CID 67290439) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
PubChem CID67290439
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Nameethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc12
InChIInChI=1S/C21H18N2O4S/c1-3-27-21(24)11-7-17-14-23(20-10-6-16(13-22)12-19(17)20)28(25,26)18-8-4-15(2)5-9-18/h4-12,14H,3H2,1-2H3/b11-7+
InChIKeyOGPLRBWJBNZSRH-YRNVUSSQSA-N
XLogP3.63
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (CID 67290439) is ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc12.
What is the InChIKey of ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The InChIKey is OGPLRBWJBNZSRH-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-3-27-21(24)11-7-17-14-23(20-10-6-16(13-22)12-19(17)20)28(25,26)18-8-4-15(2)5-9-18/h4-12,14H,3H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate has a molecular weight of 394.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 67290439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).