[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate

C24H25NO5S — CID 121473337

IUPAC[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cn(S(=O)(=O)c2c(C)cc(C)cc2C)c2cc(C3CC3)ccc12
InChIInChI=1S/C24H25NO5S/c1-14-9-15(2)24(16(3)10-14)31(28,29)25-12-21(23(27)13-30-17(4)26)20-8-7-19(11-22(20)25)18-5-6-18/h7-12,18H,5-6,13H2,1-4H3
InChIKeyUSISLBNRJKVKFB-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.43
Rot. Bonds6

About [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate

[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate (PubChem CID 121473337) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate
PubChem CID121473337
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cn(S(=O)(=O)c2c(C)cc(C)cc2C)c2cc(C3CC3)ccc12
InChIInChI=1S/C24H25NO5S/c1-14-9-15(2)24(16(3)10-14)31(28,29)25-12-21(23(27)13-30-17(4)26)20-8-7-19(11-22(20)25)18-5-6-18/h7-12,18H,5-6,13H2,1-4H3
InChIKeyUSISLBNRJKVKFB-UHFFFAOYSA-N
XLogP4.43
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate (CID 121473337) is [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)c1cn(S(=O)(=O)c2c(C)cc(C)cc2C)c2cc(C3CC3)ccc12.
What is the InChIKey of [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate?
The InChIKey is USISLBNRJKVKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-14-9-15(2)24(16(3)10-14)31(28,29)25-12-21(23(27)13-30-17(4)26)20-8-7-19(11-22(20)25)18-5-6-18/h7-12,18H,5-6,13H2,1-4H3.
What are the key properties of [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate?
[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate has a molecular weight of 439.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 121473337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).