[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate

C32H22Cl2F3N3O4 — CID 126400647

About [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126400647) has the molecular formula C32H22Cl2F3N3O4 and a molecular weight of 640.45 g/mol. Its IUPAC name is [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126400647
• Molecular Formula: C32H22Cl2F3N3O4
• Molecular Weight: 640.45 g/mol
• Exact Mass: 639.09
• IUPAC Name: [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H22Cl2F3N3O4/c1-2-43-26-15-18(13-14-25(26)44-31(42)19-7-5-8-20(16-19)32(35,36)37)17-38-40-30(41)29-27(21-9-3-4-11-23(21)33)22-10-6-12-24(34)28(22)39-29/h3-17,39H,2H2,1H3,(H,40,41)
• InChIKey: AHXBCVYMXAEIIS-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.45
LogP ≤ 5	8.54
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 [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate (CID 126400647) is [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate.

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

The canonical SMILES for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is AHXBCVYMXAEIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2F3N3O4/c1-2-43-26-15-18(13-14-25(26)44-31(42)19-7-5-8-20(16-19)32(35,36)37)17-38-40-30(41)29-27(21-9-3-4-11-23(21)33)22-10-6-12-24(34)28(22)39-29/h3-17,39H,2H2,1H3,(H,40,41).

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

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 640.45 g/mol, XLogP of 8.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126400647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).