[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C32H24Br2ClN3O5 — CID 126400783

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126400783) has the molecular formula C32H24Br2ClN3O5 and a molecular weight of 725.82 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126400783
• Molecular Formula: C32H24Br2ClN3O5
• Molecular Weight: 725.82 g/mol
• Exact Mass: 722.98
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: CCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(OC)cc3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C32H24Br2ClN3O5/c1-3-42-22-12-13-27-24(16-22)28(23-6-4-5-7-26(23)35)29(37-27)31(39)38-36-17-19-14-20(33)15-25(34)30(19)43-32(40)18-8-10-21(41-2)11-9-18/h4-17,37H,3H2,1-2H3,(H,38,39)
• InChIKey: XGESTRDPOBNOQT-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.82
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126400783) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(OC)cc3)c(-c3ccccc3Cl)c2c1.

What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is XGESTRDPOBNOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Br2ClN3O5/c1-3-42-22-12-13-27-24(16-22)28(23-6-4-5-7-26(23)35)29(37-27)31(39)38-36-17-19-14-20(33)15-25(34)30(19)43-32(40)18-8-10-21(41-2)11-9-18/h4-17,37H,3H2,1-2H3,(H,38,39).

What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 725.82 g/mol, XLogP of 8.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126400783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).