2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate

C21H21NO4S — CID 11153303

IUPAC2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate
SMILESC=Cc1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1CCOC(C)=O
InChIInChI=1S/C21H21NO4S/c1-4-17-7-10-21-20(19(17)12-14-26-16(3)23)11-13-22(21)27(24,25)18-8-5-15(2)6-9-18/h4-11,13H,1,12,14H2,2-3H3
InChIKeyNQZLBJCVYULURT-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.94
Rot. Bonds6

About 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate

2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate (PubChem CID 11153303) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate
PubChem CID11153303
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate
SMILESC=Cc1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1CCOC(C)=O
InChIInChI=1S/C21H21NO4S/c1-4-17-7-10-21-20(19(17)12-14-26-16(3)23)11-13-22(21)27(24,25)18-8-5-15(2)6-9-18/h4-11,13H,1,12,14H2,2-3H3
InChIKeyNQZLBJCVYULURT-UHFFFAOYSA-N
XLogP3.94
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate?
The IUPAC name of 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate (CID 11153303) is 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate?
The canonical SMILES for 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate is C=Cc1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1CCOC(C)=O.
What is the InChIKey of 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate?
The InChIKey is NQZLBJCVYULURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-4-17-7-10-21-20(19(17)12-14-26-16(3)23)11-13-22(21)27(24,25)18-8-5-15(2)6-9-18/h4-11,13H,1,12,14H2,2-3H3.
What are the key properties of 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate?
2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate has a molecular weight of 383.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate is sourced from PubChem (CID 11153303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).