[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C32H24IN3O6 — CID 126403829

About [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126403829) has the molecular formula C32H24IN3O6 and a molecular weight of 673.46 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126403829
• Molecular Formula: C32H24IN3O6
• Molecular Weight: 673.46 g/mol
• Exact Mass: 673.07
• IUPAC Name: [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H24IN3O6/c1-2-39-27-14-19(8-12-26(27)42-32(38)21-9-13-25-28(15-21)41-18-40-25)17-34-36-31(37)30-29(20-6-4-3-5-7-20)23-16-22(33)10-11-24(23)35-30/h3-17,35H,2,18H2,1H3,(H,36,37)
• InChIKey: YYDFCYOWZAYUBF-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 111.24 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	673.46
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126403829) is [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

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

The canonical SMILES for [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is YYDFCYOWZAYUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24IN3O6/c1-2-39-27-14-19(8-12-26(27)42-32(38)21-9-13-25-28(15-21)41-18-40-25)17-34-36-31(37)30-29(20-6-4-3-5-7-20)23-16-22(33)10-11-24(23)35-30/h3-17,35H,2,18H2,1H3,(H,36,37).

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

[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 673.46 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126403829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).