[4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C30H17Br2ClF3N3O3 — CID 126399363

About [4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126399363) has the molecular formula C30H17Br2ClF3N3O3 and a molecular weight of 719.74 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 126399363
• Molecular Formula: C30H17Br2ClF3N3O3
• Molecular Weight: 719.74 g/mol
• Exact Mass: 716.93
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C30H17Br2ClF3N3O3/c31-18-10-8-16(9-11-18)29(41)42-24-13-12-19(32)14-17(24)15-37-39-28(40)27-25(20-4-1-2-7-23(20)33)21-5-3-6-22(26(21)38-27)30(34,35)36/h1-15,38H,(H,39,40)
• InChIKey: GJVXBRQKZRCSGF-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.74
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126399363) is [4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1Cl)c1ccc(Br)cc1.

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

The InChIKey is GJVXBRQKZRCSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br2ClF3N3O3/c31-18-10-8-16(9-11-18)29(41)42-24-13-12-19(32)14-17(24)15-37-39-28(40)27-25(20-4-1-2-7-23(20)33)21-5-3-6-22(26(21)38-27)30(34,35)36/h1-15,38H,(H,39,40).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 719.74 g/mol, XLogP of 9.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126399363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).