(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile

C14H14N2O — CID 88842905

IUPAC(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile
SMILESCN1/C(=C\C=O)C(C)(C)c2cc(C#N)ccc21
InChIInChI=1S/C14H14N2O/c1-14(2)11-8-10(9-15)4-5-12(11)16(3)13(14)6-7-17/h4-8H,1-3H3/b13-6-
InChIKeyBYFOKUVIOBBVKJ-MLPAPPSSSA-N
MW226.28 g/mol
LogP2.37
Rot. Bonds1

About (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile

(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile (PubChem CID 88842905) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile.

Molecular Properties

Compound Name(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile
PubChem CID88842905
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile
SMILESCN1/C(=C\C=O)C(C)(C)c2cc(C#N)ccc21
InChIInChI=1S/C14H14N2O/c1-14(2)11-8-10(9-15)4-5-12(11)16(3)13(14)6-7-17/h4-8H,1-3H3/b13-6-
InChIKeyBYFOKUVIOBBVKJ-MLPAPPSSSA-N
XLogP2.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile
CID 58705021
(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
CID 135045619
1,1'-dimethyl-2-oxospiro[indole-3,4'-piperidine]-5-carbonitrile
CID 170119544
(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 58473455
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile
CID 90797771
1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
CID 123627481
1,1,3,3-tetramethyl-2-oxoindene-5-carbonitrile
CID 71342098
(2Z)-2-(5-chloro-3,3-diethyl-1-methylindol-2-ylidene)acetaldehyde
CID 88841923
(2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile
CID 145162710
(2E,4E,6E,8Z)-4-methyl-8-(1,3,3-trimethylindol-2-ylidene)octa-2,4,6-trienal
CID 102091780
(2E,4E,6Z)-2-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal
CID 102091783

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile?
The IUPAC name of (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile (CID 88842905) is (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile.
What is the SMILES notation for (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile?
The canonical SMILES for (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile is CN1/C(=C\C=O)C(C)(C)c2cc(C#N)ccc21.
What is the InChIKey of (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile?
The InChIKey is BYFOKUVIOBBVKJ-MLPAPPSSSA-N. The full InChI is InChI=1S/C14H14N2O/c1-14(2)11-8-10(9-15)4-5-12(11)16(3)13(14)6-7-17/h4-8H,1-3H3/b13-6-.
What are the key properties of (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile?
(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile is sourced from PubChem (CID 88842905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).