[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

C34H27BrClN3O7 — CID 126400826

About [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126400826) has the molecular formula C34H27BrClN3O7 and a molecular weight of 704.96 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126400826
• Molecular Formula: C34H27BrClN3O7
• Molecular Weight: 704.96 g/mol
• Exact Mass: 703.07
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: CCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(OC(C)=O)c(OC)c3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C34H27BrClN3O7/c1-4-44-23-11-12-27-25(17-23)31(24-7-5-6-8-26(24)36)32(38-27)33(41)39-37-18-21-15-22(35)10-14-28(21)46-34(42)20-9-13-29(45-19(2)40)30(16-20)43-3/h5-18,38H,4H2,1-3H3,(H,39,41)
• InChIKey: XMEUCEXZEMKRIJ-UHFFFAOYSA-N
• XLogP: 7.57
• 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	704.96
LogP ≤ 5	7.57
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-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126400826) is [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(OC(C)=O)c(OC)c3)c(-c3ccccc3Cl)c2c1.

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

The InChIKey is XMEUCEXZEMKRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrClN3O7/c1-4-44-23-11-12-27-25(17-23)31(24-7-5-6-8-26(24)36)32(38-27)33(41)39-37-18-21-15-22(35)10-14-28(21)46-34(42)20-9-13-29(45-19(2)40)30(16-20)43-3/h5-18,38H,4H2,1-3H3,(H,39,41).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 704.96 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126400826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).