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

C32H26IN3O5 — CID 126402533

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

[2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126402533) has the molecular formula C32H26IN3O5 and a molecular weight of 659.48 g/mol. Its IUPAC name is [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126402533
• Molecular Formula: C32H26IN3O5
• Molecular Weight: 659.48 g/mol
• Exact Mass: 659.09
• IUPAC Name: [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C32H26IN3O5/c1-3-40-27-18-20(12-17-26(27)41-32(38)22-13-15-23(39-2)16-14-22)19-34-36-31(37)30-28(21-8-5-4-6-9-21)24-10-7-11-25(33)29(24)35-30/h4-19,35H,3H2,1-2H3,(H,36,37)
• InChIKey: PYUYMKGYNUUOMJ-UHFFFAOYSA-N
• XLogP: 6.83
• 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	659.48
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126402533) is [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

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

The canonical SMILES for [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1.

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

The InChIKey is PYUYMKGYNUUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26IN3O5/c1-3-40-27-18-20(12-17-26(27)41-32(38)22-13-15-23(39-2)16-14-22)19-34-36-31(37)30-28(21-8-5-4-6-9-21)24-10-7-11-25(33)29(24)35-30/h4-19,35H,3H2,1-2H3,(H,36,37).

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

[2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 659.48 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126402533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).