tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate

C19H23NO5 — CID 134851054

IUPACtert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate
SMILESCCOC(=O)C/C(C)=C1\C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H23NO5/c1-6-24-15(21)11-12(2)16-13-9-7-8-10-14(13)20(17(16)22)18(23)25-19(3,4)5/h7-10H,6,11H2,1-5H3/b16-12-
InChIKeyDCGQIYZZLCFUFJ-VBKFSLOCSA-N
MW345.40 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate

tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate (PubChem CID 134851054) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate
PubChem CID134851054
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nametert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate
SMILESCCOC(=O)C/C(C)=C1\C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H23NO5/c1-6-24-15(21)11-12(2)16-13-9-7-8-10-14(13)20(17(16)22)18(23)25-19(3,4)5/h7-10H,6,11H2,1-5H3/b16-12-
InChIKeyDCGQIYZZLCFUFJ-VBKFSLOCSA-N
XLogP3.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
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ethyl 3-diazo-2-oxoindole-1-carboxylate
CID 141413601
tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate
CID 122232943
tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate
CID 135026779
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
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ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
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1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate
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tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate
CID 70106836
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202
ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate
CID 174446846
tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate
CID 155208116

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate (CID 134851054) is tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate is CCOC(=O)C/C(C)=C1\C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate?
The InChIKey is DCGQIYZZLCFUFJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H23NO5/c1-6-24-15(21)11-12(2)16-13-9-7-8-10-14(13)20(17(16)22)18(23)25-19(3,4)5/h7-10H,6,11H2,1-5H3/b16-12-.
What are the key properties of tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate?
tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 134851054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).