[4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate

C33H25BrCl3N3O5 — CID 126399716

About [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate

[4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (PubChem CID 126399716) has the molecular formula C33H25BrCl3N3O5 and a molecular weight of 729.84 g/mol. Its IUPAC name is [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• PubChem CID: 126399716
• Molecular Formula: C33H25BrCl3N3O5
• Molecular Weight: 729.84 g/mol
• Exact Mass: 727.00
• IUPAC Name: [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2Cl)cc1OCC
• InChI: InChI=1S/C33H25BrCl3N3O5/c1-3-43-27-11-9-18(14-28(27)44-4-2)33(42)45-26-12-10-20(34)13-19(26)17-38-40-32(41)31-29(22-7-5-6-8-23(22)36)30-24(37)15-21(35)16-25(30)39-31/h5-17,39H,3-4H2,1-2H3,(H,40,41)
• InChIKey: KPOOXRRPCUSOMO-UHFFFAOYSA-N
• XLogP: 9.34
• 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	729.84
LogP ≤ 5	9.34
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-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The IUPAC name of [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (CID 126399716) is [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The canonical SMILES for [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2Cl)cc1OCC.

What is the InChIKey of [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The InChIKey is KPOOXRRPCUSOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrCl3N3O5/c1-3-43-27-11-9-18(14-28(27)44-4-2)33(42)45-26-12-10-20(34)13-19(26)17-38-40-32(41)31-29(22-7-5-6-8-23(22)36)30-24(37)15-21(35)16-25(30)39-31/h5-17,39H,3-4H2,1-2H3,(H,40,41).

What are the key properties of [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

[4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate has a molecular weight of 729.84 g/mol, XLogP of 9.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126399716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).