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

C32H26BrN3O5 — CID 126402720

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

[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 126402720) has the molecular formula C32H26BrN3O5 and a molecular weight of 612.48 g/mol. Its IUPAC name is [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
• PubChem CID: 126402720
• Molecular Formula: C32H26BrN3O5
• Molecular Weight: 612.48 g/mol
• Exact Mass: 611.11
• IUPAC Name: [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2)ccc1OC(=O)c1cccc(C)c1
• InChI: InChI=1S/C32H26BrN3O5/c1-19-8-7-11-22(16-19)32(38)41-24-14-12-20(17-26(24)40-3)18-34-36-31(37)30-27(21-9-5-4-6-10-21)28-23(33)13-15-25(39-2)29(28)35-30/h4-18,35H,1-3H3,(H,36,37)
• InChIKey: RNRPYILXMZAKNM-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.48
LogP ≤ 5	6.91
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] 3-methylbenzoate?

The IUPAC name of [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate (CID 126402720) is [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate.

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

The canonical SMILES for [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2)ccc1OC(=O)c1cccc(C)c1.

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

The InChIKey is RNRPYILXMZAKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O5/c1-19-8-7-11-22(16-19)32(38)41-24-14-12-20(17-26(24)40-3)18-34-36-31(37)30-27(21-9-5-4-6-10-21)28-23(33)13-15-25(39-2)29(28)35-30/h4-18,35H,1-3H3,(H,36,37).

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

[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate has a molecular weight of 612.48 g/mol, XLogP of 6.91, 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] 3-methylbenzoate is sourced from PubChem (CID 126402720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).