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

C33H26F3N3O4 — CID 126401016

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

[2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126401016) has the molecular formula C33H26F3N3O4 and a molecular weight of 585.58 g/mol. Its IUPAC name is [2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126401016
• Molecular Formula: C33H26F3N3O4
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.19
• IUPAC Name: [2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2)ccc1OC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H26F3N3O4/c1-3-42-27-17-21(15-16-26(27)43-32(41)23-12-8-13-24(18-23)33(34,35)36)19-37-39-31(40)30-28(22-10-5-4-6-11-22)25-14-7-9-20(2)29(25)38-30/h4-19,38H,3H2,1-2H3,(H,39,40)
• InChIKey: SBNWPMWNFLJGKR-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	7.54
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-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126401016) is [2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

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

The canonical SMILES for [2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2)ccc1OC(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is SBNWPMWNFLJGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O4/c1-3-42-27-17-21(15-16-26(27)43-32(41)23-12-8-13-24(18-23)33(34,35)36)19-37-39-31(40)30-28(22-10-5-4-6-11-22)25-14-7-9-20(2)29(25)38-30/h4-19,38H,3H2,1-2H3,(H,39,40).

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

[2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 585.58 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126401016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).