[4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

C31H20Br2F3N3O4 — CID 126399144

About [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

[4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126399144) has the molecular formula C31H20Br2F3N3O4 and a molecular weight of 715.32 g/mol. Its IUPAC name is [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126399144
• Molecular Formula: C31H20Br2F3N3O4
• Molecular Weight: 715.32 g/mol
• Exact Mass: 712.98
• IUPAC Name: [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• SMILES: COc1ccc(Br)c2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3cccc(C(F)(F)F)c3)[nH]c12
• InChI: InChI=1S/C31H20Br2F3N3O4/c1-42-24-13-11-22(33)26-25(17-6-3-2-4-7-17)28(38-27(24)26)29(40)39-37-16-19-15-21(32)10-12-23(19)43-30(41)18-8-5-9-20(14-18)31(34,35)36/h2-16,38H,1H3,(H,39,40)
• InChIKey: CQWBLEFKJLEMBG-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.32
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126399144) is [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

What is the SMILES notation for [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The canonical SMILES for [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is COc1ccc(Br)c2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3cccc(C(F)(F)F)c3)[nH]c12.

What is the InChIKey of [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The InChIKey is CQWBLEFKJLEMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2F3N3O4/c1-42-24-13-11-22(33)26-25(17-6-3-2-4-7-17)28(38-27(24)26)29(40)39-37-16-19-15-21(32)10-12-23(19)43-30(41)18-8-5-9-20(14-18)31(34,35)36/h2-16,38H,1H3,(H,39,40).

What are the key properties of [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

[4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 715.32 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126399144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).