ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate

C21H20N2O4S — CID 67283801

IUPACethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
SMILESCCOC(=O)CCc1ccc(C#N)c2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O4S/c1-3-27-20(24)11-8-16-6-7-17(14-22)21-19(16)12-13-23(21)28(25,26)18-9-4-15(2)5-10-18/h4-7,9-10,12-13H,3,8,11H2,1-2H3
InChIKeyJGRYOYIASCWUAJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.55
Rot. Bonds6

About ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate

ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate (PubChem CID 67283801) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
PubChem CID67283801
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
SMILESCCOC(=O)CCc1ccc(C#N)c2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O4S/c1-3-27-20(24)11-8-16-6-7-17(14-22)21-19(16)12-13-23(21)28(25,26)18-9-4-15(2)5-10-18/h4-7,9-10,12-13H,3,8,11H2,1-2H3
InChIKeyJGRYOYIASCWUAJ-UHFFFAOYSA-N
XLogP3.55
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate?
The IUPAC name of ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate (CID 67283801) is ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate is CCOC(=O)CCc1ccc(C#N)c2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate?
The InChIKey is JGRYOYIASCWUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-27-20(24)11-8-16-6-7-17(14-22)21-19(16)12-13-23(21)28(25,26)18-9-4-15(2)5-10-18/h4-7,9-10,12-13H,3,8,11H2,1-2H3.
What are the key properties of ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate?
ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate has a molecular weight of 396.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-cyano-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate is sourced from PubChem (CID 67283801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).