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

C34H31N3O7 — CID 126399537

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

[2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126399537) has the molecular formula C34H31N3O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is [2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126399537
• Molecular Formula: C34H31N3O7
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.22
• IUPAC Name: [2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccccc3)c2c1
• InChI: InChI=1S/C34H31N3O7/c1-5-43-24-15-16-26-25(19-24)30(21-11-7-6-8-12-21)31(36-26)33(38)37-35-20-22-13-9-10-14-27(22)44-34(39)23-17-28(40-2)32(42-4)29(18-23)41-3/h6-20,36H,5H2,1-4H3,(H,37,38)
• InChIKey: IOAUICCFKQCQCH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126399537) is [2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccccc3)c2c1.

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

The InChIKey is IOAUICCFKQCQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O7/c1-5-43-24-15-16-26-25(19-24)30(21-11-7-6-8-12-21)31(36-26)33(38)37-35-20-22-13-9-10-14-27(22)44-34(39)23-17-28(40-2)32(42-4)29(18-23)41-3/h6-20,36H,5H2,1-4H3,(H,37,38).

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

[2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 593.64 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126399537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).