[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate

C31H20BrClF3N3O4 — CID 126402991

About [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate

[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126402991) has the molecular formula C31H20BrClF3N3O4 and a molecular weight of 670.87 g/mol. Its IUPAC name is [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126402991
• Molecular Formula: C31H20BrClF3N3O4
• Molecular Weight: 670.87 g/mol
• Exact Mass: 669.03
• IUPAC Name: [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H20BrClF3N3O4/c1-42-26-13-17(9-12-25(26)43-30(41)18-5-4-6-19(14-18)31(34,35)36)16-37-39-29(40)28-27(21-7-2-3-8-23(21)33)22-15-20(32)10-11-24(22)38-28/h2-16,38H,1H3,(H,39,40)
• InChIKey: TUXUTFUDKGBFKK-UHFFFAOYSA-N
• XLogP: 8.26
• 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	670.87
LogP ≤ 5	8.26
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-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate (CID 126402991) is [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate.

What is the SMILES notation for [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate?

The canonical SMILES for [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate is COc1cc(C=NNC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate?

The InChIKey is TUXUTFUDKGBFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrClF3N3O4/c1-42-26-13-17(9-12-25(26)43-30(41)18-5-4-6-19(14-18)31(34,35)36)16-37-39-29(40)28-27(21-7-2-3-8-23(21)33)22-15-20(32)10-11-24(22)38-28/h2-16,38H,1H3,(H,39,40).

What are the key properties of [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate?

[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 670.87 g/mol, XLogP of 8.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126402991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).