[4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate

C31H21BrCl3N3O4 — CID 126400922

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

[4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate (PubChem CID 126400922) has the molecular formula C31H21BrCl3N3O4 and a molecular weight of 685.79 g/mol. Its IUPAC name is [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
• PubChem CID: 126400922
• Molecular Formula: C31H21BrCl3N3O4
• Molecular Weight: 685.79 g/mol
• Exact Mass: 682.98
• IUPAC Name: [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C31H21BrCl3N3O4/c1-2-41-26-13-17(11-12-25(26)42-31(40)20-8-4-6-10-23(20)34)16-36-38-30(39)29-27(19-7-3-5-9-22(19)33)21-14-18(32)15-24(35)28(21)37-29/h3-16,37H,2H2,1H3,(H,38,39)
• InChIKey: OGBABRAENKIRMD-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.79
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate?

The IUPAC name of [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate (CID 126400922) is [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate.

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

The canonical SMILES for [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccccc1Cl.

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

The InChIKey is OGBABRAENKIRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrCl3N3O4/c1-2-41-26-13-17(11-12-25(26)42-31(40)20-8-4-6-10-23(20)34)16-36-38-30(39)29-27(19-7-3-5-9-22(19)33)21-14-18(32)15-24(35)28(21)37-29/h3-16,37H,2H2,1H3,(H,38,39).

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

[4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate has a molecular weight of 685.79 g/mol, XLogP of 8.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 126400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).