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

C24H24F3N3O2 — CID 76797282

IUPAC1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)C(C(F)(F)F)=C(C#N)C1=O
InChIInChI=1S/C24H24F3N3O2/c1-5-6-13-30-21(31)15(20(24(25,26)27)16(14-28)22(30)32)11-12-19-23(2,3)17-9-7-8-10-18(17)29(19)4/h7-12H,5-6,13H2,1-4H3
InChIKeyIPLGKQSLDHBWHL-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.78
Rot. Bonds4

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

1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (PubChem CID 76797282) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
PubChem CID76797282
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)C(C(F)(F)F)=C(C#N)C1=O
InChIInChI=1S/C24H24F3N3O2/c1-5-6-13-30-21(31)15(20(24(25,26)27)16(14-28)22(30)32)11-12-19-23(2,3)17-9-7-8-10-18(17)29(19)4/h7-12H,5-6,13H2,1-4H3
InChIKeyIPLGKQSLDHBWHL-UHFFFAOYSA-N
XLogP4.78
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.78
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-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 76797314
(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 59045208
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
(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 58473455
(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
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(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
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
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
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The IUPAC name of 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (CID 76797282) is 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is CCCCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)C(C(F)(F)F)=C(C#N)C1=O.
What is the InChIKey of 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The InChIKey is IPLGKQSLDHBWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-5-6-13-30-21(31)15(20(24(25,26)27)16(14-28)22(30)32)11-12-19-23(2,3)17-9-7-8-10-18(17)29(19)4/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile has a molecular weight of 443.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 76797282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).