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

C32H25BrClN3O6 — CID 126399959

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

[4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126399959) has the molecular formula C32H25BrClN3O6 and a molecular weight of 662.92 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126399959
• Molecular Formula: C32H25BrClN3O6
• Molecular Weight: 662.92 g/mol
• Exact Mass: 661.06
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2Cl)cc(OC)c1OC
• InChI: InChI=1S/C32H25BrClN3O6/c1-40-26-15-18(16-27(41-2)30(26)42-3)32(39)43-25-13-12-20(33)14-19(25)17-35-37-31(38)29-28(21-8-4-6-10-23(21)34)22-9-5-7-11-24(22)36-29/h4-17,36H,1-3H3,(H,37,38)
• InChIKey: NHOBJLWYPSFERL-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)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126399959) is [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2Cl)cc(OC)c1OC.

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

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

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

[4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate 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)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126399959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).