[4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate

C34H27ClIN3O7 — CID 126400852

About [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate

[4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126400852) has the molecular formula C34H27ClIN3O7 and a molecular weight of 751.96 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126400852
• Molecular Formula: C34H27ClIN3O7
• Molecular Weight: 751.96 g/mol
• Exact Mass: 751.06
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C34H27ClIN3O7/c1-4-44-30-15-20(9-13-28(30)46-34(42)21-10-14-27(45-19(2)40)29(16-21)43-3)18-37-39-33(41)32-31(23-7-5-6-8-25(23)35)24-17-22(36)11-12-26(24)38-32/h5-18,38H,4H2,1-3H3,(H,39,41)
• InChIKey: KVUDOEMCHJHCBU-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 128.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.96
LogP ≤ 5	7.41
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 [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate (CID 126400852) is [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate.

What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate?

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate?

The InChIKey is KVUDOEMCHJHCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClIN3O7/c1-4-44-30-15-20(9-13-28(30)46-34(42)21-10-14-27(45-19(2)40)29(16-21)43-3)18-37-39-33(41)32-31(23-7-5-6-8-25(23)35)24-17-22(36)11-12-26(24)38-32/h5-18,38H,4H2,1-3H3,(H,39,41).

What are the key properties of [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate?

[4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 751.96 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126400852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).