S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate

C13H13NO5S — CID 170822714

IUPACS-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc2c1NC(=O)C2=O
InChIInChI=1S/C13H13NO5S/c1-6(15)20-5-9(16)11(17)7-3-2-4-8-10(7)14-13(19)12(8)18/h2-4,9,11,16-17H,5H2,1H3,(H,14,18,19)
InChIKeyXYPLBLQXJSEAFA-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.50
Rot. Bonds4

About S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822714) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822714
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC NameS-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc2c1NC(=O)C2=O
InChIInChI=1S/C13H13NO5S/c1-6(15)20-5-9(16)11(17)7-3-2-4-8-10(7)14-13(19)12(8)18/h2-4,9,11,16-17H,5H2,1H3,(H,14,18,19)
InChIKeyXYPLBLQXJSEAFA-UHFFFAOYSA-N
XLogP0.50
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dioxo-1H-indol-7-yl)-3,4-dihydroxybutanamide
CID 171899954
S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate
CID 170822166
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
benzyl N-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl]carbamate
CID 171856702
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823162
S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821846
S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate
CID 170822766
S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate
CID 170822758

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170822714) is S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc2c1NC(=O)C2=O.
What is the InChIKey of S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is XYPLBLQXJSEAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-6(15)20-5-9(16)11(17)7-3-2-4-8-10(7)14-13(19)12(8)18/h2-4,9,11,16-17H,5H2,1H3,(H,14,18,19).
What are the key properties of S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 295.32 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).