[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C21H23NO5S — CID 18275129

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1
InChIInChI=1S/C21H23NO5S/c1-15-7-9-18(10-8-15)28(25,26)12-11-21(24)27-14-20(23)22-16(2)13-17-5-3-4-6-19(17)22/h3-10,16H,11-14H2,1-2H3
InChIKeyREMCRJAEYXFLOD-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.68
Rot. Bonds6

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 18275129) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID18275129
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1
InChIInChI=1S/C21H23NO5S/c1-15-7-9-18(10-8-15)28(25,26)12-11-21(24)27-14-20(23)22-16(2)13-17-5-3-4-6-19(17)22/h3-10,16H,11-14H2,1-2H3
InChIKeyREMCRJAEYXFLOD-UHFFFAOYSA-N
XLogP2.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 18275129) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is REMCRJAEYXFLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15-7-9-18(10-8-15)28(25,26)12-11-21(24)27-14-20(23)22-16(2)13-17-5-3-4-6-19(17)22/h3-10,16H,11-14H2,1-2H3.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 401.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 18275129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).