[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

C31H24BrN3O5 — CID 126403897

About [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (PubChem CID 126403897) has the molecular formula C31H24BrN3O5 and a molecular weight of 598.45 g/mol. Its IUPAC name is [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
• PubChem CID: 126403897
• Molecular Formula: C31H24BrN3O5
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.09
• IUPAC Name: [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H24BrN3O5/c1-38-24-16-14-22(32)27-26(20-9-5-3-6-10-20)29(34-28(24)27)30(36)35-33-18-19-13-15-23(25(17-19)39-2)40-31(37)21-11-7-4-8-12-21/h3-18,34H,1-2H3,(H,35,36)
• InChIKey: ZVGYCCFHDNWASE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (CID 126403897) is [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is COc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

The InChIKey is ZVGYCCFHDNWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN3O5/c1-38-24-16-14-22(32)27-26(20-9-5-3-6-10-20)29(34-28(24)27)30(36)35-33-18-19-13-15-23(25(17-19)39-2)40-31(37)21-11-7-4-8-12-21/h3-18,34H,1-2H3,(H,35,36).

What are the key properties of [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate has a molecular weight of 598.45 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 126403897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).