[2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C31H23BrClN3O3 — CID 126402185

About [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126402185) has the molecular formula C31H23BrClN3O3 and a molecular weight of 600.90 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 126402185
• Molecular Formula: C31H23BrClN3O3
• Molecular Weight: 600.90 g/mol
• Exact Mass: 599.06
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: CCc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Br)cc3)[nH]c12
• InChI: InChI=1S/C31H23BrClN3O3/c1-2-19-9-7-11-24-27(23-10-4-5-12-25(23)33)29(35-28(19)24)30(37)36-34-18-21-8-3-6-13-26(21)39-31(38)20-14-16-22(32)17-15-20/h3-18,35H,2H2,1H3,(H,36,37)
• InChIKey: MFRJSKZGWDUWJA-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.90
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126402185) is [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

What is the SMILES notation for [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Br)cc3)[nH]c12.

What is the InChIKey of [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The InChIKey is MFRJSKZGWDUWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrClN3O3/c1-2-19-9-7-11-24-27(23-10-4-5-12-25(23)33)29(35-28(19)24)30(37)36-34-18-21-8-3-6-13-26(21)39-31(38)20-14-16-22(32)17-15-20/h3-18,35H,2H2,1H3,(H,36,37).

What are the key properties of [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

[2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 600.90 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126402185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).