[4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate

C35H31BrClN3O5 — CID 126400380

About [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate

[4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (PubChem CID 126400380) has the molecular formula C35H31BrClN3O5 and a molecular weight of 689.01 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• PubChem CID: 126400380
• Molecular Formula: C35H31BrClN3O5
• Molecular Weight: 689.01 g/mol
• Exact Mass: 687.11
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1OCC
• InChI: InChI=1S/C35H31BrClN3O5/c1-5-43-29-13-11-22(18-30(29)44-6-2)35(42)45-28-14-12-24(36)17-23(28)19-38-40-34(41)33-31(25-9-7-8-10-27(25)37)26-16-20(3)15-21(4)32(26)39-33/h7-19,39H,5-6H2,1-4H3,(H,40,41)
• InChIKey: SGGJPFKTNFYDJV-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.01
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (CID 126400380) is [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1OCC.

What is the InChIKey of [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The InChIKey is SGGJPFKTNFYDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrClN3O5/c1-5-43-29-13-11-22(18-30(29)44-6-2)35(42)45-28-14-12-24(36)17-23(28)19-38-40-34(41)33-31(25-9-7-8-10-27(25)37)26-16-20(3)15-21(4)32(26)39-33/h7-19,39H,5-6H2,1-4H3,(H,40,41).

What are the key properties of [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

[4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate has a molecular weight of 689.01 g/mol, XLogP of 8.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126400380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).