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

C34H27BrClN3O6 — CID 126399696

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126399696) has the molecular formula C34H27BrClN3O6 and a molecular weight of 688.96 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126399696
• Molecular Formula: C34H27BrClN3O6
• Molecular Weight: 688.96 g/mol
• Exact Mass: 687.08
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: CCc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(OC(C)=O)c(OC)c3)[nH]c12
• InChI: InChI=1S/C34H27BrClN3O6/c1-4-20-8-7-10-25-30(24-9-5-6-11-26(24)36)32(38-31(20)25)33(41)39-37-18-22-16-23(35)13-15-27(22)45-34(42)21-12-14-28(44-19(2)40)29(17-21)43-3/h5-18,38H,4H2,1-3H3,(H,39,41)
• InChIKey: KLGACNCFTKFVIL-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 119.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126399696) is [4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is CCc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(OC(C)=O)c(OC)c3)[nH]c12.

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

The InChIKey is KLGACNCFTKFVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrClN3O6/c1-4-20-8-7-10-25-30(24-9-5-6-11-26(24)36)32(38-31(20)25)33(41)39-37-18-22-16-23(35)13-15-27(22)45-34(42)21-12-14-28(44-19(2)40)29(17-21)43-3/h5-18,38H,4H2,1-3H3,(H,39,41).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 688.96 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126399696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).