[2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

C33H25ClF3N3O5 — CID 126401069

About [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

[2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126401069) has the molecular formula C33H25ClF3N3O5 and a molecular weight of 636.03 g/mol. Its IUPAC name is [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126401069
• Molecular Formula: C33H25ClF3N3O5
• Molecular Weight: 636.03 g/mol
• Exact Mass: 635.14
• IUPAC Name: [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(C(F)(F)F)cccc3c2-c2ccccc2)ccc1OC(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C33H25ClF3N3O5/c1-3-44-27-16-19(12-14-26(27)45-32(42)23-17-21(34)13-15-25(23)43-2)18-38-40-31(41)30-28(20-8-5-4-6-9-20)22-10-7-11-24(29(22)39-30)33(35,36)37/h4-18,39H,3H2,1-2H3,(H,40,41)
• InChIKey: VPKZTACPTUZNGP-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.03
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

The IUPAC name of [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (CID 126401069) is [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

What is the SMILES notation for [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

The canonical SMILES for [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(C(F)(F)F)cccc3c2-c2ccccc2)ccc1OC(=O)c1cc(Cl)ccc1OC.

What is the InChIKey of [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

The InChIKey is VPKZTACPTUZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF3N3O5/c1-3-44-27-16-19(12-14-26(27)45-32(42)23-17-21(34)13-15-25(23)43-2)18-38-40-31(41)30-28(20-8-5-4-6-9-20)22-10-7-11-24(29(22)39-30)33(35,36)37/h4-18,39H,3H2,1-2H3,(H,40,41).

What are the key properties of [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

[2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 636.03 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126401069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).