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

C30H20BrCl2N3O4 — CID 126399505

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

[4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126399505) has the molecular formula C30H20BrCl2N3O4 and a molecular weight of 637.32 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126399505
• Molecular Formula: C30H20BrCl2N3O4
• Molecular Weight: 637.32 g/mol
• Exact Mass: 635.00
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: COc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C30H20BrCl2N3O4/c1-39-21-11-12-25-23(15-21)27(22-4-2-3-5-24(22)33)28(35-25)29(37)36-34-16-18-14-19(31)8-13-26(18)40-30(38)17-6-9-20(32)10-7-17/h2-16,35H,1H3,(H,36,37)
• InChIKey: IDAAKSHRQVTRBE-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.32
LogP ≤ 5	7.90
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-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126399505) is [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)c(-c3ccccc3Cl)c2c1.

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

The InChIKey is IDAAKSHRQVTRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrCl2N3O4/c1-39-21-11-12-25-23(15-21)27(22-4-2-3-5-24(22)33)28(35-25)29(37)36-34-16-18-14-19(31)8-13-26(18)40-30(38)17-6-9-20(32)10-7-17/h2-16,35H,1H3,(H,36,37).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 637.32 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126399505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).