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

C17H15N3O3 — CID 138963147

IUPACtert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C17H15N3O3/c1-17(2,3)23-14(21)10-20-13-7-5-4-6-12(13)15(16(20)22)11(8-18)9-19/h4-7H,10H2,1-3H3
InChIKeyKTDXOCXWNHGZRE-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.18
Rot. Bonds2

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

tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate (PubChem CID 138963147) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
PubChem CID138963147
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Nametert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C17H15N3O3/c1-17(2,3)23-14(21)10-20-13-7-5-4-6-12(13)15(16(20)22)11(8-18)9-19/h4-7H,10H2,1-3H3
InChIKeyKTDXOCXWNHGZRE-UHFFFAOYSA-N
XLogP2.18
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate (CID 138963147) is tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate?
The InChIKey is KTDXOCXWNHGZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-17(2,3)23-14(21)10-20-13-7-5-4-6-12(13)15(16(20)22)11(8-18)9-19/h4-7H,10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate?
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate has a molecular weight of 309.33 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 138963147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).