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

C20H21NO5S — CID 7168727

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H21NO5S/c1-15-6-8-17(9-7-15)27(24,25)13-11-20(23)26-14-19(22)21-12-10-16-4-2-3-5-18(16)21/h2-9H,10-14H2,1H3
InChIKeyUSBONVLBTDQLCV-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.29
Rot. Bonds6

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168727) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168727
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H21NO5S/c1-15-6-8-17(9-7-15)27(24,25)13-11-20(23)26-14-19(22)21-12-10-16-4-2-3-5-18(16)21/h2-9H,10-14H2,1H3
InChIKeyUSBONVLBTDQLCV-UHFFFAOYSA-N
XLogP2.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-Dihydro-indol-1-yl)-2-p-tolylsulfanyl-ethanone
CID 738380
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 16243031
1-(2,3-Dihydroindol-1-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 759092
2-[(4-Methylphenyl)sulfonylamino]acetic acid [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] ester
CID 2347404
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 2571370
1-[(Phenylsulfonyl)acetyl]indoline
CID 2990897
Ethyl 1-[3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
CID 9551166
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 16282558
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495895
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495896
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 24981951
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 9119695

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168727) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is USBONVLBTDQLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-15-6-8-17(9-7-15)27(24,25)13-11-20(23)26-14-19(22)21-12-10-16-4-2-3-5-18(16)21/h2-9H,10-14H2,1H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 387.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).