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

C31H21ClF3N3O4 — CID 126403260

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

[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 126403260) has the molecular formula C31H21ClF3N3O4 and a molecular weight of 591.97 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• PubChem CID: 126403260
• Molecular Formula: C31H21ClF3N3O4
• Molecular Weight: 591.97 g/mol
• Exact Mass: 591.12
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(C(F)(F)F)cccc3c2-c2ccccc2Cl)c1
• InChI: InChI=1S/C31H21ClF3N3O4/c1-41-20-10-6-9-18(16-20)30(40)42-25-15-5-2-8-19(25)17-36-38-29(39)28-26(21-11-3-4-14-24(21)32)22-12-7-13-23(27(22)37-28)31(33,34)35/h2-17,37H,1H3,(H,38,39)
• InChIKey: VJEPROKIRFHILI-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-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The IUPAC name of [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 126403260) is [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

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

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(C(F)(F)F)cccc3c2-c2ccccc2Cl)c1.

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

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

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

[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate 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-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 126403260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).