[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate

C13H10N2O4 — CID 7804446

IUPAC[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESC[C@H](C#N)OC(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C13H10N2O4/c1-8(6-14)19-11(16)7-15-10-5-3-2-4-9(10)12(17)13(15)18/h2-5,8H,7H2,1H3/t8-/m1/s1
InChIKeyRQIBLSWWGSWMLU-MRVPVSSYSA-N
MW258.23 g/mol
LogP0.67
Rot. Bonds3

About [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate

[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 7804446) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID7804446
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESC[C@H](C#N)OC(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C13H10N2O4/c1-8(6-14)19-11(16)7-15-10-5-3-2-4-9(10)12(17)13(15)18/h2-5,8H,7H2,1H3/t8-/m1/s1
InChIKeyRQIBLSWWGSWMLU-MRVPVSSYSA-N
XLogP0.67
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8603326
[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673715
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804451
2-(2,3-dioxoindol-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 60630184
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576727
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804457
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804466
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804356
1-(3-methoxy-2-oxopropyl)indole-2,3-dione
CID 107507634
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576627
[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7027420

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate (CID 7804446) is [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate is C[C@H](C#N)OC(=O)CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is RQIBLSWWGSWMLU-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-8(6-14)19-11(16)7-15-10-5-3-2-4-9(10)12(17)13(15)18/h2-5,8H,7H2,1H3/t8-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 258.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 7804446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).