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

C20H19NO5S — CID 2472353

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19NO5S/c1-14-6-8-15(9-7-14)27(24,25)11-10-20(23)26-13-19(22)17-12-21-18-5-3-2-4-16(17)18/h2-9,12,21H,10-11,13H2,1H3
InChIKeyLICFOIPUXJQRQA-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.07
Rot. Bonds7

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

[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2472353) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2472353
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19NO5S/c1-14-6-8-15(9-7-14)27(24,25)11-10-20(23)26-13-19(22)17-12-21-18-5-3-2-4-16(17)18/h2-9,12,21H,10-11,13H2,1H3
InChIKeyLICFOIPUXJQRQA-UHFFFAOYSA-N
XLogP3.07
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 2472353) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is LICFOIPUXJQRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-14-6-8-15(9-7-14)27(24,25)11-10-20(23)26-13-19(22)17-12-21-18-5-3-2-4-16(17)18/h2-9,12,21H,10-11,13H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 385.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2472353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).