[4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

C31H20Cl2F3N3O4 — CID 126401431

About [4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 126401431) has the molecular formula C31H20Cl2F3N3O4 and a molecular weight of 626.42 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 126401431
• Molecular Formula: C31H20Cl2F3N3O4
• Molecular Weight: 626.42 g/mol
• Exact Mass: 625.08
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(C(F)(F)F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H20Cl2F3N3O4/c1-42-25-15-17(9-14-24(25)43-30(41)18-10-12-19(32)13-11-18)16-37-39-29(40)28-26(20-5-2-3-8-23(20)33)21-6-4-7-22(27(21)38-28)31(34,35)36/h2-16,38H,1H3,(H,39,40)
• InChIKey: CMCXHWPAHKNOSB-UHFFFAOYSA-N
• XLogP: 8.15
• 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	626.42
LogP ≤ 5	8.15
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-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 126401431) is [4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(C(F)(F)F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1.

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

The InChIKey is CMCXHWPAHKNOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Cl2F3N3O4/c1-42-25-15-17(9-14-24(25)43-30(41)18-10-12-19(32)13-11-18)16-37-39-29(40)28-26(20-5-2-3-8-23(20)33)21-6-4-7-22(27(21)38-28)31(34,35)36/h2-16,38H,1H3,(H,39,40).

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

[4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 626.42 g/mol, XLogP of 8.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 126401431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).