[4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate

C36H35N3O9 — CID 126401900

About [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126401900) has the molecular formula C36H35N3O9 and a molecular weight of 653.69 g/mol. Its IUPAC name is [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126401900
• Molecular Formula: C36H35N3O9
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.24
• IUPAC Name: [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C36H35N3O9/c1-7-47-27-17-21(13-14-24(27)48-36(41)23-18-28(44-4)34(46-6)29(19-23)45-5)20-37-39-35(40)33-30(22-11-9-8-10-12-22)31-25(42-2)15-16-26(43-3)32(31)38-33/h8-20,38H,7H2,1-6H3,(H,39,40)
• InChIKey: IYXQJPRWEOMSPX-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 138.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	6.26
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] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126401900) is [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is IYXQJPRWEOMSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O9/c1-7-47-27-17-21(13-14-24(27)48-36(41)23-18-28(44-4)34(46-6)29(19-23)45-5)20-37-39-35(40)33-30(22-11-9-8-10-12-22)31-25(42-2)15-16-26(43-3)32(31)38-33/h8-20,38H,7H2,1-6H3,(H,39,40).

What are the key properties of [4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

[4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 653.69 g/mol, XLogP of 6.26, 13 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] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126401900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).