[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C33H26Br2ClN3O7 — CID 126399209

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126399209) has the molecular formula C33H26Br2ClN3O7 and a molecular weight of 771.85 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126399209
• Molecular Formula: C33H26Br2ClN3O7
• Molecular Weight: 771.85 g/mol
• Exact Mass: 768.98
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C33H26Br2ClN3O7/c1-42-20-9-10-25-22(15-20)28(21-7-5-6-8-24(21)36)29(38-25)32(40)39-37-16-18-11-19(34)14-23(35)30(18)46-33(41)17-12-26(43-2)31(45-4)27(13-17)44-3/h5-16,38H,1-4H3,(H,39,40)
• InChIKey: DJNDXMQEFCHJKO-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.85
LogP ≤ 5	8.03
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)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126399209) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccccc3Cl)c2c1.

What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is DJNDXMQEFCHJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Br2ClN3O7/c1-42-20-9-10-25-22(15-20)28(21-7-5-6-8-24(21)36)29(38-25)32(40)39-37-16-18-11-19(34)14-23(35)30(18)46-33(41)17-12-26(43-2)31(45-4)27(13-17)44-3/h5-16,38H,1-4H3,(H,39,40).

What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 771.85 g/mol, XLogP of 8.03, 10 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)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126399209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).