[4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate

C32H26BrN3O5 — CID 126403452

About [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate

[4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate (PubChem CID 126403452) has the molecular formula C32H26BrN3O5 and a molecular weight of 612.48 g/mol. Its IUPAC name is [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
• PubChem CID: 126403452
• Molecular Formula: C32H26BrN3O5
• Molecular Weight: 612.48 g/mol
• Exact Mass: 611.11
• IUPAC Name: [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
• SMILES: CCOc1ccc2[nH]c(C(=O)NN=Cc3ccc(OC(=O)c4ccc(Br)cc4)c(OC)c3)c(-c3ccccc3)c2c1
• InChI: InChI=1S/C32H26BrN3O5/c1-3-40-24-14-15-26-25(18-24)29(21-7-5-4-6-8-21)30(35-26)31(37)36-34-19-20-9-16-27(28(17-20)39-2)41-32(38)22-10-12-23(33)13-11-22/h4-19,35H,3H2,1-2H3,(H,36,37)
• InChIKey: WIPWZTNLKFFCII-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.48
LogP ≤ 5	6.99
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 [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?

The IUPAC name of [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate (CID 126403452) is [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3ccc(OC(=O)c4ccc(Br)cc4)c(OC)c3)c(-c3ccccc3)c2c1.

What is the InChIKey of [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?

The InChIKey is WIPWZTNLKFFCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O5/c1-3-40-24-14-15-26-25(18-24)29(21-7-5-4-6-8-21)30(35-26)31(37)36-34-19-20-9-16-27(28(17-20)39-2)41-32(38)22-10-12-23(33)13-11-22/h4-19,35H,3H2,1-2H3,(H,36,37).

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

[4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate has a molecular weight of 612.48 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 126403452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).