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

C34H30IN3O7 — CID 126401843

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

[2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126401843) has the molecular formula C34H30IN3O7 and a molecular weight of 719.53 g/mol. Its IUPAC name is [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126401843
• Molecular Formula: C34H30IN3O7
• Molecular Weight: 719.53 g/mol
• Exact Mass: 719.11
• IUPAC Name: [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C34H30IN3O7/c1-5-44-26-16-20(14-15-25(26)45-34(40)22-17-27(41-2)32(43-4)28(18-22)42-3)19-36-38-33(39)31-29(21-10-7-6-8-11-21)23-12-9-13-24(35)30(23)37-31/h6-19,37H,5H2,1-4H3,(H,38,39)
• InChIKey: ILCFSFVEFPBXPC-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.53
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126401843) is [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is ILCFSFVEFPBXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30IN3O7/c1-5-44-26-16-20(14-15-25(26)45-34(40)22-17-27(41-2)32(43-4)28(18-22)42-3)19-36-38-33(39)31-29(21-10-7-6-8-11-21)23-12-9-13-24(35)30(23)37-31/h6-19,37H,5H2,1-4H3,(H,38,39).

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

[2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 719.53 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126401843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).