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

C31H19F3N4O3 — CID 126401260

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

[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126401260) has the molecular formula C31H19F3N4O3 and a molecular weight of 552.51 g/mol. Its IUPAC name is [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126401260
• Molecular Formula: C31H19F3N4O3
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.14
• IUPAC Name: [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• SMILES: N#Cc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3cccc(C(F)(F)F)c3)[nH]c12
• InChI: InChI=1S/C31H19F3N4O3/c32-31(33,34)23-13-6-11-20(16-23)30(40)41-25-15-5-4-10-22(25)18-36-38-29(39)28-26(19-8-2-1-3-9-19)24-14-7-12-21(17-35)27(24)37-28/h1-16,18,37H,(H,38,39)
• InChIKey: AJXXCMHSXWJDIC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 107.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	6.71
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 [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126401260) is [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

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

The canonical SMILES for [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is N#Cc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3cccc(C(F)(F)F)c3)[nH]c12.

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

The InChIKey is AJXXCMHSXWJDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F3N4O3/c32-31(33,34)23-13-6-11-20(16-23)30(40)41-25-15-5-4-10-22(25)18-36-38-29(39)28-26(19-8-2-1-3-9-19)24-14-7-12-21(17-35)27(24)37-28/h1-16,18,37H,(H,38,39).

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

[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 552.51 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126401260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).