ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate

C17H21NO3 — CID 76656040

IUPACethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate
SMILESCCOC(=O)C=C1C(=O)N(CC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H21NO3/c1-5-21-15(19)10-13-12-8-6-7-9-14(12)18(16(13)20)11-17(2,3)4/h6-10H,5,11H2,1-4H3
InChIKeyIGZRAZWACCBCJM-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.03
Rot. Bonds3

About ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate

ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate (PubChem CID 76656040) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate
PubChem CID76656040
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate
SMILESCCOC(=O)C=C1C(=O)N(CC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H21NO3/c1-5-21-15(19)10-13-12-8-6-7-9-14(12)18(16(13)20)11-17(2,3)4/h6-10H,5,11H2,1-4H3
InChIKeyIGZRAZWACCBCJM-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
CID 19261490
methyl (2E)-2-(1-methyl-2-oxoindol-3-ylidene)acetate
CID 11367934
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate
CID 132556997
3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79630044
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
CID 71517830
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126204039
2-(1-methyl-2-oxoindol-3-ylidene)acetyl chloride
CID 164576931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate?
The IUPAC name of ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate (CID 76656040) is ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate.
What is the SMILES notation for ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate?
The canonical SMILES for ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate is CCOC(=O)C=C1C(=O)N(CC(C)(C)C)c2ccccc21.
What is the InChIKey of ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate?
The InChIKey is IGZRAZWACCBCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-5-21-15(19)10-13-12-8-6-7-9-14(12)18(16(13)20)11-17(2,3)4/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate?
ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate has a molecular weight of 287.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate is sourced from PubChem (CID 76656040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).