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

C31H21BrCl3N3O4 — CID 126400506

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

[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126400506) has the molecular formula C31H21BrCl3N3O4 and a molecular weight of 685.79 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126400506
• Molecular Formula: C31H21BrCl3N3O4
• Molecular Weight: 685.79 g/mol
• Exact Mass: 682.98
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: CCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3Cl)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C31H21BrCl3N3O4/c1-2-41-20-9-11-26-23(15-20)28(21-5-3-4-6-24(21)34)29(37-26)30(39)38-36-16-17-13-18(32)7-12-27(17)42-31(40)22-10-8-19(33)14-25(22)35/h3-16,37H,2H2,1H3,(H,38,39)
• InChIKey: UOMZOIFMFZUAMB-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-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126400506) is [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3Cl)c(-c3ccccc3Cl)c2c1.

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

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

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

[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate 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-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126400506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).