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

C35H30Br2ClN3O7 — CID 126398967

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (PubChem CID 126398967) has the molecular formula C35H30Br2ClN3O7 and a molecular weight of 799.90 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• PubChem CID: 126398967
• Molecular Formula: C35H30Br2ClN3O7
• Molecular Weight: 799.90 g/mol
• Exact Mass: 797.01
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2Cl)cc1OCC
• InChI: InChI=1S/C35H30Br2ClN3O7/c1-5-46-25-12-11-19(16-28(25)47-6-2)35(43)48-33-20(15-21(36)17-23(33)37)18-39-41-34(42)32-29(22-9-7-8-10-24(22)38)30-26(44-3)13-14-27(45-4)31(30)40-32/h7-18,40H,5-6H2,1-4H3,(H,41,42)
• InChIKey: AGKAGKMMQQUEFU-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.90
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (CID 126398967) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2Cl)cc1OCC.

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

The InChIKey is AGKAGKMMQQUEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Br2ClN3O7/c1-5-46-25-12-11-19(16-28(25)47-6-2)35(43)48-33-20(15-21(36)17-23(33)37)18-39-41-34(42)32-29(22-9-7-8-10-24(22)38)30-26(44-3)13-14-27(45-4)31(30)40-32/h7-18,40H,5-6H2,1-4H3,(H,41,42).

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate has a molecular weight of 799.90 g/mol, XLogP of 8.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126398967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).