butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate

C17H15N3O3 — CID 5159635

IUPACbutyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C17H15N3O3/c1-2-3-8-23-15(21)11-20-14-7-5-4-6-13(14)16(17(20)22)12(9-18)10-19/h4-7H,2-3,8,11H2,1H3
InChIKeyMZVRKKAYCHOFLX-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.18
Rot. Bonds5

About butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate

butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate (PubChem CID 5159635) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
PubChem CID5159635
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Namebutyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C17H15N3O3/c1-2-3-8-23-15(21)11-20-14-7-5-4-6-13(14)16(17(20)22)12(9-18)10-19/h4-7H,2-3,8,11H2,1H3
InChIKeyMZVRKKAYCHOFLX-UHFFFAOYSA-N
XLogP2.18
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147
2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium
CID 7582591
butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80727781
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
CID 102387405
(2E)-2-cyano-2-(2-oxo-1-pentylindol-3-ylidene)-N-phenylacetamide
CID 2414305
2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile
CID 1426026
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate
CID 10456510
[4-(4-fluorophenyl)-4-oxobutyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804513
butyl 2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7180496
2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 3916382
[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804446

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate?
The IUPAC name of butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate (CID 5159635) is butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate?
The canonical SMILES for butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate is CCCCOC(=O)CN1C(=O)C(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate?
The InChIKey is MZVRKKAYCHOFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-3-8-23-15(21)11-20-14-7-5-4-6-13(14)16(17(20)22)12(9-18)10-19/h4-7H,2-3,8,11H2,1H3.
What are the key properties of butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate?
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate has a molecular weight of 309.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 5159635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).