[2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C30H18Br2Cl3N3O3 — CID 126400106

About [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126400106) has the molecular formula C30H18Br2Cl3N3O3 and a molecular weight of 734.66 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 126400106
• Molecular Formula: C30H18Br2Cl3N3O3
• Molecular Weight: 734.66 g/mol
• Exact Mass: 730.88
• IUPAC Name: [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C30H18Br2Cl3N3O3/c1-15-6-8-16(9-7-15)30(40)41-28-17(10-18(31)11-22(28)32)14-36-38-29(39)27-25(20-4-2-3-5-23(20)34)21-12-19(33)13-24(35)26(21)37-27/h2-14,37H,1H3,(H,38,39)
• InChIKey: PBRBHILERAFIDB-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.66
LogP ≤ 5	9.61
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 [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126400106) is [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The canonical SMILES for [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2Cl)cc1.

What is the InChIKey of [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The InChIKey is PBRBHILERAFIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Br2Cl3N3O3/c1-15-6-8-16(9-7-15)30(40)41-28-17(10-18(31)11-22(28)32)14-36-38-29(39)27-25(20-4-2-3-5-23(20)34)21-12-19(33)13-24(35)26(21)37-27/h2-14,37H,1H3,(H,38,39).

What are the key properties of [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

[2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 734.66 g/mol, XLogP of 9.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126400106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).