[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C31H22Br2ClN3O4 — CID 126399755

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 126399755) has the molecular formula C31H22Br2ClN3O4 and a molecular weight of 695.80 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• PubChem CID: 126399755
• Molecular Formula: C31H22Br2ClN3O4
• Molecular Weight: 695.80 g/mol
• Exact Mass: 692.97
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2Cl)c1
• InChI: InChI=1S/C31H22Br2ClN3O4/c1-17-7-5-11-23-26(22-10-3-4-12-25(22)34)28(36-27(17)23)30(38)37-35-16-19-13-20(32)15-24(33)29(19)41-31(39)18-8-6-9-21(14-18)40-2/h3-16,36H,1-2H3,(H,37,38)
• InChIKey: LAZUQAJTPUAUEM-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	8.31
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 [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 126399755) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2Cl)c1.

What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The InChIKey is LAZUQAJTPUAUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br2ClN3O4/c1-17-7-5-11-23-26(22-10-3-4-12-25(22)34)28(36-27(17)23)30(38)37-35-16-19-13-20(32)15-24(33)29(19)41-31(39)18-8-6-9-21(14-18)40-2/h3-16,36H,1-2H3,(H,37,38).

What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 695.80 g/mol, XLogP of 8.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 126399755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).