[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

C31H20Cl2F3N3O4 — CID 126403494

About [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126403494) has the molecular formula C31H20Cl2F3N3O4 and a molecular weight of 626.42 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126403494
• Molecular Formula: C31H20Cl2F3N3O4
• Molecular Weight: 626.42 g/mol
• Exact Mass: 625.08
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• SMILES: COc1ccc(Cl)cc1C(=O)Oc1ccccc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1Cl
• InChI: InChI=1S/C31H20Cl2F3N3O4/c1-42-25-14-13-18(32)15-21(25)30(41)43-24-12-5-2-7-17(24)16-37-39-29(40)28-26(19-8-3-4-11-23(19)33)20-9-6-10-22(27(20)38-28)31(34,35)36/h2-16,38H,1H3,(H,39,40)
• InChIKey: WYINMYYFRXSDGU-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 [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

The IUPAC name of [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (CID 126403494) is [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

What is the SMILES notation for [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1ccccc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1Cl.

What is the InChIKey of [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

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

What are the key properties of [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate 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 [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126403494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).