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

C22H22N2O4S — CID 67284354

IUPACethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#N)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C22H22N2O4S/c1-3-28-21(25)6-4-5-17-9-10-18(15-23)20-13-14-24(22(17)20)29(26,27)19-11-7-16(2)8-12-19/h7-14H,3-6H2,1-2H3
InChIKeyZJZCCELTWYYACM-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.94
Rot. Bonds7

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

ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate (PubChem CID 67284354) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate
PubChem CID67284354
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Nameethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#N)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C22H22N2O4S/c1-3-28-21(25)6-4-5-17-9-10-18(15-23)20-13-14-24(22(17)20)29(26,27)19-11-7-16(2)8-12-19/h7-14H,3-6H2,1-2H3
InChIKeyZJZCCELTWYYACM-UHFFFAOYSA-N
XLogP3.94
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate?
The IUPAC name of ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate (CID 67284354) is ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate?
The canonical SMILES for ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate is CCOC(=O)CCCc1ccc(C#N)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate?
The InChIKey is ZJZCCELTWYYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-28-21(25)6-4-5-17-9-10-18(15-23)20-13-14-24(22(17)20)29(26,27)19-11-7-16(2)8-12-19/h7-14H,3-6H2,1-2H3.
What are the key properties of ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate?
ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate has a molecular weight of 410.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-1-(4-methylphenyl)sulfonylindol-7-yl]butanoate is sourced from PubChem (CID 67284354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).