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

C33H26BrN3O7 — CID 126402094

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

[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126402094) has the molecular formula C33H26BrN3O7 and a molecular weight of 656.49 g/mol. Its IUPAC name is [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126402094
• Molecular Formula: C33H26BrN3O7
• Molecular Weight: 656.49 g/mol
• Exact Mass: 655.10
• IUPAC Name: [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4ccc(Br)cc4c3-c3ccccc3)cc2OC)ccc1OC(C)=O
• InChI: InChI=1S/C33H26BrN3O7/c1-19(38)43-26-14-10-22(16-29(26)42-3)33(40)44-27-13-9-20(15-28(27)41-2)18-35-37-32(39)31-30(21-7-5-4-6-8-21)24-17-23(34)11-12-25(24)36-31/h4-18,36H,1-3H3,(H,37,39)
• InChIKey: LDOLSGUAUYLTNO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 128.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.49
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate (CID 126402094) is [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4ccc(Br)cc4c3-c3ccccc3)cc2OC)ccc1OC(C)=O.

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

The InChIKey is LDOLSGUAUYLTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN3O7/c1-19(38)43-26-14-10-22(16-29(26)42-3)33(40)44-27-13-9-20(15-28(27)41-2)18-35-37-32(39)31-30(21-7-5-4-6-8-21)24-17-23(34)11-12-25(24)36-31/h4-18,36H,1-3H3,(H,37,39).

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

[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 656.49 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126402094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).