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

C35H33N3O8 — CID 126402183

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

[4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126402183) has the molecular formula C35H33N3O8 and a molecular weight of 623.66 g/mol. Its IUPAC name is [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126402183
• Molecular Formula: C35H33N3O8
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.23
• IUPAC Name: [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1ccc2[nH]c(C(=O)NN=Cc3ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c(OC)c3)c(-c3ccccc3)c2c1
• InChI: InChI=1S/C35H33N3O8/c1-6-45-24-13-14-26-25(19-24)31(22-10-8-7-9-11-22)32(37-26)34(39)38-36-20-21-12-15-27(28(16-21)41-2)46-35(40)23-17-29(42-3)33(44-5)30(18-23)43-4/h7-20,37H,6H2,1-5H3,(H,38,39)
• InChIKey: MFDMTESJAQSIIV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 129.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126402183) is [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c(OC)c3)c(-c3ccccc3)c2c1.

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

The InChIKey is MFDMTESJAQSIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O8/c1-6-45-24-13-14-26-25(19-24)31(22-10-8-7-9-11-22)32(37-26)34(39)38-36-20-21-12-15-27(28(16-21)41-2)46-35(40)23-17-29(42-3)33(44-5)30(18-23)43-4/h7-20,37H,6H2,1-5H3,(H,38,39).

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

[4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 623.66 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126402183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).