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

C32H24F3N3O5 — CID 126401888

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

[2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126401888) has the molecular formula C32H24F3N3O5 and a molecular weight of 587.55 g/mol. Its IUPAC name is [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126401888
• Molecular Formula: C32H24F3N3O5
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.17
• IUPAC Name: [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• SMILES: COc1ccc(OC)c2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3cccc(C(F)(F)F)c3)[nH]c12
• InChI: InChI=1S/C32H24F3N3O5/c1-41-24-15-16-25(42-2)28-27(24)26(19-9-4-3-5-10-19)29(37-28)30(39)38-36-18-21-11-6-7-14-23(21)43-31(40)20-12-8-13-22(17-20)32(33,34)35/h3-18,37H,1-2H3,(H,38,39)
• InChIKey: IXCUMIOGZGTEDI-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126401888) is [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

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

The canonical SMILES for [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is COc1ccc(OC)c2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3cccc(C(F)(F)F)c3)[nH]c12.

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

The InChIKey is IXCUMIOGZGTEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O5/c1-41-24-15-16-25(42-2)28-27(24)26(19-9-4-3-5-10-19)29(37-28)30(39)38-36-18-21-11-6-7-14-23(21)43-31(40)20-12-8-13-22(17-20)32(33,34)35/h3-18,37H,1-2H3,(H,38,39).

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

[2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 587.55 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126401888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).