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

C28H20Cl2F3N3O — CID 126049696

IUPAC(4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-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)c(Cl)c2)c2ccc(C)cc12
InChIInChI=1S/C28H20Cl2F3N3O/c1-14-4-7-26-20(8-14)19(16(3)35(26)13-17-5-6-21(29)22(30)9-17)10-18-15(2)34-36(28(18)37)27-12-24(32)23(31)11-25(27)33/h4-12H,13H2,1-3H3/b18-10+
InChIKeyDPKXTHVIIQZUAU-VCHYOVAHSA-N
MW542.39 g/mol
LogP7.84
Rot. Bonds4

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

(4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one (PubChem CID 126049696) has the molecular formula C28H20Cl2F3N3O and a molecular weight of 542.39 g/mol. Its IUPAC name is (4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
PubChem CID126049696
Molecular FormulaC28H20Cl2F3N3O
Molecular Weight542.39 g/mol
Exact Mass541.09
IUPAC Name(4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-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)c(Cl)c2)c2ccc(C)cc12
InChIInChI=1S/C28H20Cl2F3N3O/c1-14-4-7-26-20(8-14)19(16(3)35(26)13-17-5-6-21(29)22(30)9-17)10-18-15(2)34-36(28(18)37)27-12-24(32)23(31)11-25(27)33/h4-12H,13H2,1-3H3/b18-10+
InChIKeyDPKXTHVIIQZUAU-VCHYOVAHSA-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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?
The IUPAC name of (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) is (4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-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)c(Cl)c2)c2ccc(C)cc12.
What is the InChIKey of (4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?
The InChIKey is DPKXTHVIIQZUAU-VCHYOVAHSA-N. The full InChI is InChI=1S/C28H20Cl2F3N3O/c1-14-4-7-26-20(8-14)19(16(3)35(26)13-17-5-6-21(29)22(30)9-17)10-18-15(2)34-36(28(18)37)27-12-24(32)23(31)11-25(27)33/h4-12H,13H2,1-3H3/b18-10+.
What are the key properties of (4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?
(4E)-4-[[1-[(3,4-dichlorophenyl)methyl]-2,5-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-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126049696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).