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

C34H29BrClN3O7 — CID 126402299

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

[4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126402299) has the molecular formula C34H29BrClN3O7 and a molecular weight of 706.98 g/mol. Its IUPAC name is [4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126402299
• Molecular Formula: C34H29BrClN3O7
• Molecular Weight: 706.98 g/mol
• Exact Mass: 705.09
• IUPAC Name: [4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C34H29BrClN3O7/c1-5-45-26-13-19(11-12-25(26)46-34(41)21-14-27(42-2)32(44-4)28(15-21)43-3)18-37-39-33(40)31-29(20-9-7-6-8-10-20)23-16-22(35)17-24(36)30(23)38-31/h6-18,38H,5H2,1-4H3,(H,39,40)
• InChIKey: NSHLVVIRZIKOAR-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.98
LogP ≤ 5	7.66
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 [4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126402299) is [4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is NSHLVVIRZIKOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrClN3O7/c1-5-45-26-13-19(11-12-25(26)46-34(41)21-14-27(42-2)32(44-4)28(15-21)43-3)18-37-39-33(40)31-29(20-9-7-6-8-10-20)23-16-22(35)17-24(36)30(23)38-31/h6-18,38H,5H2,1-4H3,(H,39,40).

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

[4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 706.98 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126402299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).