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

C27H22F3N3O2 — CID 59045208

IUPAC(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
SMILESCN1C(=C/C=C2\C(=O)N(Cc3ccccc3)C(=O)C(C#N)=C2C(F)(F)F)C(C)(C)c2ccccc21
InChIInChI=1S/C27H22F3N3O2/c1-26(2)20-11-7-8-12-21(20)32(3)22(26)14-13-18-23(27(28,29)30)19(15-31)25(35)33(24(18)34)16-17-9-5-4-6-10-17/h4-14H,16H2,1-3H3/b18-13-,22-14?
InChIKeyQCMIMBYMTILLHI-LDNMXAJFSA-N
MW477.49 g/mol
LogP5.18
Rot. Bonds3

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

(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (PubChem CID 59045208) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
PubChem CID59045208
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
SMILESCN1C(=C/C=C2\C(=O)N(Cc3ccccc3)C(=O)C(C#N)=C2C(F)(F)F)C(C)(C)c2ccccc21
InChIInChI=1S/C27H22F3N3O2/c1-26(2)20-11-7-8-12-21(20)32(3)22(26)14-13-18-23(27(28,29)30)19(15-31)25(35)33(24(18)34)16-17-9-5-4-6-10-17/h4-14H,16H2,1-3H3/b18-13-,22-14?
InChIKeyQCMIMBYMTILLHI-LDNMXAJFSA-N
XLogP5.18
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.18
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
1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 76797314
(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
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
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
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
CID 54402595
2-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6906259
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
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
(6Z)-4-hydroxy-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 177433367

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (CID 59045208) is (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is CN1C(=C/C=C2\C(=O)N(Cc3ccccc3)C(=O)C(C#N)=C2C(F)(F)F)C(C)(C)c2ccccc21.
What is the InChIKey of (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The InChIKey is QCMIMBYMTILLHI-LDNMXAJFSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c1-26(2)20-11-7-8-12-21(20)32(3)22(26)14-13-18-23(27(28,29)30)19(15-31)25(35)33(24(18)34)16-17-9-5-4-6-10-17/h4-14H,16H2,1-3H3/b18-13-,22-14?.
What are the key properties of (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile has a molecular weight of 477.49 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 59045208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).