[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

C16H19NO5S2 — CID 8668215

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C16H19NO5S2/c18-15(17-7-5-12-3-1-2-4-14(12)17)9-22-16(19)10-23-13-6-8-24(20,21)11-13/h1-4,13H,5-11H2/t13-/m0/s1
InChIKeyJRXBMCIYBJYKQH-ZDUSSCGKSA-N
MW369.46 g/mol
LogP1.04
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8668215) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8668215
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C16H19NO5S2/c18-15(17-7-5-12-3-1-2-4-14(12)17)9-22-16(19)10-23-13-6-8-24(20,21)11-13/h1-4,13H,5-11H2/t13-/m0/s1
InChIKeyJRXBMCIYBJYKQH-ZDUSSCGKSA-N
XLogP1.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 51868528
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677684
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2453740
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2401723
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489293
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668432
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 4781189
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523992
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312569
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8668215) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is O=C(CS[C@H]1CCS(=O)(=O)C1)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is JRXBMCIYBJYKQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO5S2/c18-15(17-7-5-12-3-1-2-4-14(12)17)9-22-16(19)10-23-13-6-8-24(20,21)11-13/h1-4,13H,5-11H2/t13-/m0/s1.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 369.46 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8668215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).