2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile

C17H18N2O2 — CID 3916382

IUPAC2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCCN1C(=O)C(=C(C#N)C(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C17H18N2O2/c1-5-19-13-9-7-6-8-11(13)14(16(19)21)12(10-18)15(20)17(2,3)4/h6-9H,5H2,1-4H3
InChIKeyYHWIJJCHWNBAOC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.95
Rot. Bonds2

About 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile

2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 3916382) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
PubChem CID3916382
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCCN1C(=O)C(=C(C#N)C(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C17H18N2O2/c1-5-19-13-9-7-6-8-11(13)14(16(19)21)12(10-18)15(20)17(2,3)4/h6-9H,5H2,1-4H3
InChIKeyYHWIJJCHWNBAOC-UHFFFAOYSA-N
XLogP2.95
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile (CID 3916382) is 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile is CCN1C(=O)C(=C(C#N)C(=O)C(C)(C)C)c2ccccc21.
What is the InChIKey of 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is YHWIJJCHWNBAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-5-19-13-9-7-6-8-11(13)14(16(19)21)12(10-18)15(20)17(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 282.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 3916382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).