[2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

C32H23BrClN3O6 — CID 126402245

About [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

[2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126402245) has the molecular formula C32H23BrClN3O6 and a molecular weight of 660.91 g/mol. Its IUPAC name is [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126402245
• Molecular Formula: C32H23BrClN3O6
• Molecular Weight: 660.91 g/mol
• Exact Mass: 659.05
• IUPAC Name: [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2)ccc1OC(C)=O
• InChI: InChI=1S/C32H23BrClN3O6/c1-18(38)42-26-13-12-20(14-27(26)41-2)32(40)43-25-11-7-6-10-21(25)17-35-37-31(39)30-28(19-8-4-3-5-9-19)23-15-22(33)16-24(34)29(23)36-30/h3-17,36H,1-2H3,(H,37,39)
• InChIKey: NAHFYSPEVHZXIV-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 119.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	7.17
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 [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126402245) is [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2)ccc1OC(C)=O.

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

The InChIKey is NAHFYSPEVHZXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrClN3O6/c1-18(38)42-26-13-12-20(14-27(26)41-2)32(40)43-25-11-7-6-10-21(25)17-35-37-31(39)30-28(19-8-4-3-5-9-19)23-15-22(33)16-24(34)29(23)36-30/h3-17,36H,1-2H3,(H,37,39).

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

[2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 660.91 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126402245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).