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

C31H24BrN3O4 — CID 126399540

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

[4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 126399540) has the molecular formula C31H24BrN3O4 and a molecular weight of 582.45 g/mol. Its IUPAC name is [4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• PubChem CID: 126399540
• Molecular Formula: C31H24BrN3O4
• Molecular Weight: 582.45 g/mol
• Exact Mass: 581.10
• IUPAC Name: [4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2)c1
• InChI: InChI=1S/C31H24BrN3O4/c1-19-8-6-13-25-27(20-9-4-3-5-10-20)29(34-28(19)25)30(36)35-33-18-22-16-23(32)14-15-26(22)39-31(37)21-11-7-12-24(17-21)38-2/h3-18,34H,1-2H3,(H,35,36)
• InChIKey: IPAWHHDSWNETGJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.45
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 126399540) is [4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2)c1.

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

The InChIKey is IPAWHHDSWNETGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN3O4/c1-19-8-6-13-25-27(20-9-4-3-5-10-20)29(34-28(19)25)30(36)35-33-18-22-16-23(32)14-15-26(22)39-31(37)21-11-7-12-24(17-21)38-2/h3-18,34H,1-2H3,(H,35,36).

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

[4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 582.45 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 126399540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).