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

C35H32BrN3O7 — CID 126399370

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

[4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (PubChem CID 126399370) has the molecular formula C35H32BrN3O7 and a molecular weight of 686.56 g/mol. Its IUPAC name is [4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• PubChem CID: 126399370
• Molecular Formula: C35H32BrN3O7
• Molecular Weight: 686.56 g/mol
• Exact Mass: 685.14
• IUPAC Name: [4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2)cc1OCC
• InChI: InChI=1S/C35H32BrN3O7/c1-5-44-26-14-12-22(19-29(26)45-6-2)35(41)46-25-15-13-24(36)18-23(25)20-37-39-34(40)33-30(21-10-8-7-9-11-21)31-27(42-3)16-17-28(43-4)32(31)38-33/h7-20,38H,5-6H2,1-4H3,(H,39,40)
• InChIKey: GLGTVRGTEVESBX-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.56
LogP ≤ 5	7.40
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 [4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The IUPAC name of [4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (CID 126399370) is [4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(OC)ccc(OC)c3c2-c2ccccc2)cc1OCC.

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

The InChIKey is GLGTVRGTEVESBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrN3O7/c1-5-44-26-14-12-22(19-29(26)45-6-2)35(41)46-25-15-13-24(36)18-23(25)20-37-39-34(40)33-30(21-10-8-7-9-11-21)31-27(42-3)16-17-28(43-4)32(31)38-33/h7-20,38H,5-6H2,1-4H3,(H,39,40).

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

[4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate has a molecular weight of 686.56 g/mol, XLogP of 7.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126399370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).