[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate

C32H25Br2N3O5 — CID 126403754

About [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate

[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate (PubChem CID 126403754) has the molecular formula C32H25Br2N3O5 and a molecular weight of 691.38 g/mol. Its IUPAC name is [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
• PubChem CID: 126403754
• Molecular Formula: C32H25Br2N3O5
• Molecular Weight: 691.38 g/mol
• Exact Mass: 689.02
• IUPAC Name: [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2)ccc1OC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C32H25Br2N3O5/c1-3-41-26-17-19(9-15-24(26)42-32(39)21-10-12-22(33)13-11-21)18-35-37-31(38)30-27(20-7-5-4-6-8-20)28-23(34)14-16-25(40-2)29(28)36-30/h4-18,36H,3H2,1-2H3,(H,37,38)
• InChIKey: YJPRLTSUYSDVTE-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.38
LogP ≤ 5	7.75
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-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?

The IUPAC name of [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate (CID 126403754) is [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2)ccc1OC(=O)c1ccc(Br)cc1.

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

The InChIKey is YJPRLTSUYSDVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Br2N3O5/c1-3-41-26-17-19(9-15-24(26)42-32(39)21-10-12-22(33)13-11-21)18-35-37-31(38)30-27(20-7-5-4-6-8-20)28-23(34)14-16-25(40-2)29(28)36-30/h4-18,36H,3H2,1-2H3,(H,37,38).

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

[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate has a molecular weight of 691.38 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 126403754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).