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

C31H20BrClN4O3 — CID 126399262

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126399262) has the molecular formula C31H20BrClN4O3 and a molecular weight of 611.88 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 126399262
• Molecular Formula: C31H20BrClN4O3
• Molecular Weight: 611.88 g/mol
• Exact Mass: 610.04
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(C#N)cccc3c2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C31H20BrClN4O3/c1-18-9-11-19(12-10-18)31(39)40-26-14-13-22(32)15-21(26)17-35-37-30(38)29-27(23-6-2-3-8-25(23)33)24-7-4-5-20(16-34)28(24)36-29/h2-15,17,36H,1H3,(H,37,38)
• InChIKey: FBQKCJRZBSEKSH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 107.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.88
LogP ≤ 5	7.41
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-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126399262) is [4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(C#N)cccc3c2-c2ccccc2Cl)cc1.

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

The InChIKey is FBQKCJRZBSEKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrClN4O3/c1-18-9-11-19(12-10-18)31(39)40-26-14-13-22(32)15-21(26)17-35-37-30(38)29-27(23-6-2-3-8-25(23)33)24-7-4-5-20(16-34)28(24)36-29/h2-15,17,36H,1H3,(H,37,38).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 611.88 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126399262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).