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

C32H24BrN3O6 — CID 126401904

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

[2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126401904) has the molecular formula C32H24BrN3O6 and a molecular weight of 626.46 g/mol. Its IUPAC name is [2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126401904
• Molecular Formula: C32H24BrN3O6
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.08
• IUPAC Name: [2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(Br)cccc3c2-c2ccccc2)ccc1OC(C)=O
• InChI: InChI=1S/C32H24BrN3O6/c1-19(37)41-26-16-15-21(17-27(26)40-2)32(39)42-25-14-7-6-11-22(25)18-34-36-31(38)30-28(20-9-4-3-5-10-20)23-12-8-13-24(33)29(23)35-30/h3-18,35H,1-2H3,(H,36,38)
• InChIKey: IZPYHXIZUSMOFF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 119.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	6.51
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-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126401904) is [2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

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

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

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

The InChIKey is IZPYHXIZUSMOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrN3O6/c1-19(37)41-26-16-15-21(17-27(26)40-2)32(39)42-25-14-7-6-11-22(25)18-34-36-31(38)30-28(20-9-4-3-5-10-20)23-12-8-13-24(33)29(23)35-30/h3-18,35H,1-2H3,(H,36,38).

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

[2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 626.46 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126401904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).