[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

C31H23BrClN3O4 — CID 126402022

About [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 126402022) has the molecular formula C31H23BrClN3O4 and a molecular weight of 616.90 g/mol. Its IUPAC name is [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
• PubChem CID: 126402022
• Molecular Formula: C31H23BrClN3O4
• Molecular Weight: 616.90 g/mol
• Exact Mass: 615.06
• IUPAC Name: [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H23BrClN3O4/c1-18-7-10-20(11-8-18)31(38)40-26-14-9-19(15-27(26)39-2)17-34-36-30(37)29-28(22-5-3-4-6-24(22)33)23-16-21(32)12-13-25(23)35-29/h3-17,35H,1-2H3,(H,36,37)
• InChIKey: KIAFFUVFKXFOHA-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.90
LogP ≤ 5	7.55
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-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?

The IUPAC name of [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 126402022) is [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1.

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

The InChIKey is KIAFFUVFKXFOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrClN3O4/c1-18-7-10-20(11-8-18)31(38)40-26-14-9-19(15-27(26)39-2)17-34-36-30(37)29-28(22-5-3-4-6-24(22)33)23-16-21(32)12-13-25(23)35-29/h3-17,35H,1-2H3,(H,36,37).

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

[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 616.90 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 126402022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).