[4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

C30H19BrCl3N3O4 — CID 126400316

About [4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

[4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126400316) has the molecular formula C30H19BrCl3N3O4 and a molecular weight of 671.76 g/mol. Its IUPAC name is [4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126400316
• Molecular Formula: C30H19BrCl3N3O4
• Molecular Weight: 671.76 g/mol
• Exact Mass: 668.96
• IUPAC Name: [4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• SMILES: COc1ccc(Cl)cc1C(=O)Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Cl)cc2c1-c1ccccc1
• InChI: InChI=1S/C30H19BrCl3N3O4/c1-40-25-10-8-19(32)12-21(25)30(39)41-24-9-7-18(31)11-17(24)15-35-37-29(38)28-26(16-5-3-2-4-6-16)22-13-20(33)14-23(34)27(22)36-28/h2-15,36H,1H3,(H,37,38)
• InChIKey: ROTQDNVWCZGTLF-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (CID 126400316) is [4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Cl)cc2c1-c1ccccc1.

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

The InChIKey is ROTQDNVWCZGTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrCl3N3O4/c1-40-25-10-8-19(32)12-21(25)30(39)41-24-9-7-18(31)11-17(24)15-35-37-29(38)28-26(16-5-3-2-4-6-16)22-13-20(33)14-23(34)27(22)36-28/h2-15,36H,1H3,(H,37,38).

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

[4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 671.76 g/mol, XLogP of 8.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126400316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).