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

C36H33N3O9 — CID 126400784

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

[4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126400784) has the molecular formula C36H33N3O9 and a molecular weight of 651.67 g/mol. Its IUPAC name is [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126400784
• Molecular Formula: C36H33N3O9
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.22
• IUPAC Name: [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C36H33N3O9/c1-6-46-30-18-22(12-14-26(30)48-36(42)24-13-15-25(47-21(2)40)29(19-24)45-5)20-37-39-35(41)34-31(23-10-8-7-9-11-23)32-27(43-3)16-17-28(44-4)33(32)38-34/h7-20,38H,6H2,1-5H3,(H,39,41)
• InChIKey: HVYUOSCXNDNBOQ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 146.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate (CID 126400784) is [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is HVYUOSCXNDNBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O9/c1-6-46-30-18-22(12-14-26(30)48-36(42)24-13-15-25(47-21(2)40)29(19-24)45-5)20-37-39-35(41)34-31(23-10-8-7-9-11-23)32-27(43-3)16-17-28(44-4)33(32)38-34/h7-20,38H,6H2,1-5H3,(H,39,41).

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

[4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 651.67 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126400784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).