2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate

C22H23NO4S — CID 102188911

IUPAC2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate
SMILESC=Cc1ccc2c(c(C)cn2S(=O)(=O)c2ccc(C)cc2)c1CCOC(C)=O
InChIInChI=1S/C22H23NO4S/c1-5-18-8-11-21-22(20(18)12-13-27-17(4)24)16(3)14-23(21)28(25,26)19-9-6-15(2)7-10-19/h5-11,14H,1,12-13H2,2-4H3
InChIKeyMCLOKZXKWJGKSG-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.24
Rot. Bonds6

About 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate

2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate (PubChem CID 102188911) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate
PubChem CID102188911
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate
SMILESC=Cc1ccc2c(c(C)cn2S(=O)(=O)c2ccc(C)cc2)c1CCOC(C)=O
InChIInChI=1S/C22H23NO4S/c1-5-18-8-11-21-22(20(18)12-13-27-17(4)24)16(3)14-23(21)28(25,26)19-9-6-15(2)7-10-19/h5-11,14H,1,12-13H2,2-4H3
InChIKeyMCLOKZXKWJGKSG-UHFFFAOYSA-N
XLogP4.24
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate?
The IUPAC name of 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate (CID 102188911) is 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate?
The canonical SMILES for 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate is C=Cc1ccc2c(c(C)cn2S(=O)(=O)c2ccc(C)cc2)c1CCOC(C)=O.
What is the InChIKey of 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate?
The InChIKey is MCLOKZXKWJGKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-5-18-8-11-21-22(20(18)12-13-27-17(4)24)16(3)14-23(21)28(25,26)19-9-6-15(2)7-10-19/h5-11,14H,1,12-13H2,2-4H3.
What are the key properties of 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate?
2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate has a molecular weight of 397.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate is sourced from PubChem (CID 102188911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).