diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate

C21H19NO6 — CID 12640612

IUPACdiethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C21H19NO6/c1-3-27-20(25)17(21(26)28-4-2)22-11-9-13(10-12-22)16-18(23)14-7-5-6-8-15(14)19(16)24/h5-12,17H,3-4H2,1-2H3
InChIKeySKVXGYBLJAEIEV-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.20
Rot. Bonds5

About diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate

diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate (PubChem CID 12640612) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate
PubChem CID12640612
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Namediethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C21H19NO6/c1-3-27-20(25)17(21(26)28-4-2)22-11-9-13(10-12-22)16-18(23)14-7-5-6-8-15(14)19(16)24/h5-12,17H,3-4H2,1-2H3
InChIKeySKVXGYBLJAEIEV-UHFFFAOYSA-N
XLogP2.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione
CID 12640660
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58659859
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
ethyl 2-phenylbutanoate;sulfane
CID 174662373
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
ethyl 5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 135466783
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate?
The IUPAC name of diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate (CID 12640612) is diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate is CCOC(=O)C(C(=O)OCC)N1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1.
What is the InChIKey of diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate?
The InChIKey is SKVXGYBLJAEIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-27-20(25)17(21(26)28-4-2)22-11-9-13(10-12-22)16-18(23)14-7-5-6-8-15(14)19(16)24/h5-12,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate?
diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate has a molecular weight of 381.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate is sourced from PubChem (CID 12640612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).