(4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C28H19ClF5N3O — CID 126043508

About (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126043508) has the molecular formula C28H19ClF5N3O and a molecular weight of 543.92 g/mol. Its IUPAC name is (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126043508
• Molecular Formula: C28H19ClF5N3O
• Molecular Weight: 543.92 g/mol
• Exact Mass: 543.11
• IUPAC Name: (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1c(C)n(Cc2ccc(Cl)cc2)c2c(C)cccc12
• InChI: InChI=1S/C28H19ClF5N3O/c1-13-5-4-6-18-20(15(3)36(26(13)18)12-16-7-9-17(29)10-8-16)11-19-14(2)35-37(28(19)38)27-24(33)22(31)21(30)23(32)25(27)34/h4-11H,12H2,1-3H3/b19-11+
• InChIKey: XKAALLMIOVTOGY-YBFXNURJSA-N
• XLogP: 7.46
• TPSA: 37.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.92
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (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) is (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1c(C)n(Cc2ccc(Cl)cc2)c2c(C)cccc12.

What is the InChIKey of (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is XKAALLMIOVTOGY-YBFXNURJSA-N. The full InChI is InChI=1S/C28H19ClF5N3O/c1-13-5-4-6-18-20(15(3)36(26(13)18)12-16-7-9-17(29)10-8-16)11-19-14(2)35-37(28(19)38)27-24(33)22(31)21(30)23(32)25(27)34/h4-11H,12H2,1-3H3/b19-11+.

What are the key properties of (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 543.92 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126043508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).