2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium

C17H19N4O+ — CID 7582591

IUPAC2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C17H18N4O/c1-3-20(4-2)9-10-21-15-8-6-5-7-14(15)16(17(21)22)13(11-18)12-19/h5-8H,3-4,9-10H2,1-2H3/p+1
InChIKeyLPRJUXVNNVWFCI-UHFFFAOYSA-O
MW295.37 g/mol
LogP0.76
Rot. Bonds5

About 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium

2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium (PubChem CID 7582591) has the molecular formula C17H19N4O+ and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium
PubChem CID7582591
Molecular FormulaC17H19N4O+
Molecular Weight295.37 g/mol
Exact Mass295.16
IUPAC Name2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C17H18N4O/c1-3-20(4-2)9-10-21-15-8-6-5-7-14(15)16(17(21)22)13(11-18)12-19/h5-8H,3-4,9-10H2,1-2H3/p+1
InChIKeyLPRJUXVNNVWFCI-UHFFFAOYSA-O
XLogP0.76
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
CID 3514476
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635
2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile
CID 1426026
2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 100817067
2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 3916382
diethyl(2-phenothiazin-10-ylethyl)azanium
CID 6918965
(2E)-2-cyano-2-(2-oxo-1-pentylindol-3-ylidene)-N-phenylacetamide
CID 2414305
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
CID 102387405
(2Z)-2-cyano-N-(2-fluorophenyl)-2-(2-oxo-1-pentylindol-3-ylidene)acetamide
CID 2422429
(2E)-2-cyano-2-[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]acetamide
CID 5291228
2-cyano-N-(2,5-dichlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)acetamide
CID 23969128

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium (CID 7582591) is 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium?
The InChIKey is LPRJUXVNNVWFCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O/c1-3-20(4-2)9-10-21-15-8-6-5-7-14(15)16(17(21)22)13(11-18)12-19/h5-8H,3-4,9-10H2,1-2H3/p+1.
What are the key properties of 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium?
2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium has a molecular weight of 295.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 7582591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).