1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile

C28H32F3N3O2 — CID 76797314

IUPAC1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
SMILESCCCCC(CC)CN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)C(C(F)(F)F)=C(C#N)C1=O
InChIInChI=1S/C28H32F3N3O2/c1-6-8-11-18(7-2)17-34-25(35)19(24(28(29,30)31)20(16-32)26(34)36)14-15-23-27(3,4)21-12-9-10-13-22(21)33(23)5/h9-10,12-15,18H,6-8,11,17H2,1-5H3
InChIKeyWQKQLIRFYXODRS-UHFFFAOYSA-N
MW499.58 g/mol
LogP6.19
Rot. Bonds7

About 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile

1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (PubChem CID 76797314) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
PubChem CID76797314
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
SMILESCCCCC(CC)CN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)C(C(F)(F)F)=C(C#N)C1=O
InChIInChI=1S/C28H32F3N3O2/c1-6-8-11-18(7-2)17-34-25(35)19(24(28(29,30)31)20(16-32)26(34)36)14-15-23-27(3,4)21-12-9-10-13-22(21)33(23)5/h9-10,12-15,18H,6-8,11,17H2,1-5H3
InChIKeyWQKQLIRFYXODRS-UHFFFAOYSA-N
XLogP6.19
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 76797282
(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 59045208
(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 58473455
4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid
CID 155248066
(5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 89220615
(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 123460588
2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 18683943
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate
CID 58814585
2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
CID 54402595
(5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 89077867

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The IUPAC name of 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (CID 76797314) is 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)C(C(F)(F)F)=C(C#N)C1=O.
What is the InChIKey of 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The InChIKey is WQKQLIRFYXODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c1-6-8-11-18(7-2)17-34-25(35)19(24(28(29,30)31)20(16-32)26(34)36)14-15-23-27(3,4)21-12-9-10-13-22(21)33(23)5/h9-10,12-15,18H,6-8,11,17H2,1-5H3.
What are the key properties of 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile has a molecular weight of 499.58 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 76797314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).