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

C31H21ClF3N3O4 — CID 126401438

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

[2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126401438) has the molecular formula C31H21ClF3N3O4 and a molecular weight of 591.97 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126401438
• Molecular Formula: C31H21ClF3N3O4
• Molecular Weight: 591.97 g/mol
• Exact Mass: 591.12
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• SMILES: COc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3ccccc3OC(=O)c3cccc(C(F)(F)F)c3)[nH]c12
• InChI: InChI=1S/C31H21ClF3N3O4/c1-41-25-15-7-12-22-26(21-11-3-4-13-23(21)32)28(37-27(22)25)29(39)38-36-17-19-8-2-5-14-24(19)42-30(40)18-9-6-10-20(16-18)31(33,34)35/h2-17,37H,1H3,(H,38,39)
• InChIKey: CPIYPPYTIWKQCF-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.97
LogP ≤ 5	7.50
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-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126401438) is [2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

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

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is COc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3ccccc3OC(=O)c3cccc(C(F)(F)F)c3)[nH]c12.

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

The InChIKey is CPIYPPYTIWKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF3N3O4/c1-41-25-15-7-12-22-26(21-11-3-4-13-23(21)32)28(37-27(22)25)29(39)38-36-17-19-8-2-5-14-24(19)42-30(40)18-9-6-10-20(16-18)31(33,34)35/h2-17,37H,1H3,(H,38,39).

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

[2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 591.97 g/mol, XLogP of 7.50, 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-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126401438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).