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

C33H24F3N3O6 — CID 126402223

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

[2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126402223) has the molecular formula C33H24F3N3O6 and a molecular weight of 615.56 g/mol. Its IUPAC name is [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126402223
• Molecular Formula: C33H24F3N3O6
• Molecular Weight: 615.56 g/mol
• Exact Mass: 615.16
• IUPAC Name: [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(C(F)(F)F)cccc3c2-c2ccccc2)ccc1OC(C)=O
• InChI: InChI=1S/C33H24F3N3O6/c1-19(40)44-26-16-15-21(17-27(26)43-2)32(42)45-25-14-7-6-11-22(25)18-37-39-31(41)30-28(20-9-4-3-5-10-20)23-12-8-13-24(29(23)38-30)33(34,35)36/h3-18,38H,1-2H3,(H,39,41)
• InChIKey: MRMIFPQNTPKUGN-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 119.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126402223) is [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(C(F)(F)F)cccc3c2-c2ccccc2)ccc1OC(C)=O.

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

The InChIKey is MRMIFPQNTPKUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3N3O6/c1-19(40)44-26-16-15-21(17-27(26)43-2)32(42)45-25-14-7-6-11-22(25)18-37-39-31(41)30-28(20-9-4-3-5-10-20)23-12-8-13-24(29(23)38-30)33(34,35)36/h3-18,38H,1-2H3,(H,39,41).

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

[2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 615.56 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126402223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).