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

C32H25BrClN3O6 — CID 126401148

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

[4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126401148) has the molecular formula C32H25BrClN3O6 and a molecular weight of 662.92 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126401148
• Molecular Formula: C32H25BrClN3O6
• Molecular Weight: 662.92 g/mol
• Exact Mass: 661.06
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C32H25BrClN3O6/c1-40-21-11-8-18(9-12-21)32(39)43-24-13-10-20(33)16-19(24)17-35-37-31(38)30-27(22-6-4-5-7-23(22)34)28-25(41-2)14-15-26(42-3)29(28)36-30/h4-17,36H,1-3H3,(H,37,38)
• InChIKey: ZHPPQVZTKJUCDP-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126401148) is [4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2Cl)cc1.

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

The InChIKey is ZHPPQVZTKJUCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrClN3O6/c1-40-21-11-8-18(9-12-21)32(39)43-24-13-10-20(33)16-19(24)17-35-37-31(38)30-27(22-6-4-5-7-23(22)34)28-25(41-2)14-15-26(42-3)29(28)36-30/h4-17,36H,1-3H3,(H,37,38).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 662.92 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126401148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).