[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C21H21NO5S — CID 2126000

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C21H21NO5S/c1-14-7-9-16(10-8-14)28(25,26)12-11-20(24)27-13-19(23)21-15(2)22-18-6-4-3-5-17(18)21/h3-10,22H,11-13H2,1-2H3
InChIKeyULYODDVAQPLIGC-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.37
Rot. Bonds7

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2126000) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2126000
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C21H21NO5S/c1-14-7-9-16(10-8-14)28(25,26)12-11-20(24)27-13-19(23)21-15(2)22-18-6-4-3-5-17(18)21/h3-10,22H,11-13H2,1-2H3
InChIKeyULYODDVAQPLIGC-UHFFFAOYSA-N
XLogP3.37
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 2126000) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is ULYODDVAQPLIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-7-9-16(10-8-14)28(25,26)12-11-20(24)27-13-19(23)21-15(2)22-18-6-4-3-5-17(18)21/h3-10,22H,11-13H2,1-2H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 399.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2126000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).