(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one

C28H20Cl2F3N3O — CID 126042065

IUPAC(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2cc(F)c(F)cc2F)C(=O)/C1=C/c1c(C)n(Cc2ccc(Cl)cc2Cl)c2c(C)cccc12
InChIInChI=1S/C28H20Cl2F3N3O/c1-14-5-4-6-19-21(16(3)35(27(14)19)13-17-7-8-18(29)9-22(17)30)10-20-15(2)34-36(28(20)37)26-12-24(32)23(31)11-25(26)33/h4-12H,13H2,1-3H3/b20-10+
InChIKeyJSVCVGOXXZZYOE-KEBDBYFISA-N
MW542.39 g/mol
LogP7.84
Rot. Bonds4

About (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one

(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one (PubChem CID 126042065) has the molecular formula C28H20Cl2F3N3O and a molecular weight of 542.39 g/mol. Its IUPAC name is (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
PubChem CID126042065
Molecular FormulaC28H20Cl2F3N3O
Molecular Weight542.39 g/mol
Exact Mass541.09
IUPAC Name(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2cc(F)c(F)cc2F)C(=O)/C1=C/c1c(C)n(Cc2ccc(Cl)cc2Cl)c2c(C)cccc12
InChIInChI=1S/C28H20Cl2F3N3O/c1-14-5-4-6-19-21(16(3)35(27(14)19)13-17-7-8-18(29)9-22(17)30)10-20-15(2)34-36(28(20)37)26-12-24(32)23(31)11-25(26)33/h4-12H,13H2,1-3H3/b20-10+
InChIKeyJSVCVGOXXZZYOE-KEBDBYFISA-N
XLogP7.84
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
CID 126047236
(4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126043508
(4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
CID 126045922
(4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
CID 126049696
(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
CID 126048467
(4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037761
2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 3744706
5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 164715498
2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one
CID 839737
(4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 126039770
2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 1102442
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one (CID 126042065) is (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one is CC1=NN(c2cc(F)c(F)cc2F)C(=O)/C1=C/c1c(C)n(Cc2ccc(Cl)cc2Cl)c2c(C)cccc12.
What is the InChIKey of (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?
The InChIKey is JSVCVGOXXZZYOE-KEBDBYFISA-N. The full InChI is InChI=1S/C28H20Cl2F3N3O/c1-14-5-4-6-19-21(16(3)35(27(14)19)13-17-7-8-18(29)9-22(17)30)10-20-15(2)34-36(28(20)37)26-12-24(32)23(31)11-25(26)33/h4-12H,13H2,1-3H3/b20-10+.
What are the key properties of (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?
(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one has a molecular weight of 542.39 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126042065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).