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

C29H18BrCl2N3O3 — CID 126400252

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

[4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 126400252) has the molecular formula C29H18BrCl2N3O3 and a molecular weight of 607.29 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 126400252
• Molecular Formula: C29H18BrCl2N3O3
• Molecular Weight: 607.29 g/mol
• Exact Mass: 604.99
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C29H18BrCl2N3O3/c30-18-13-14-25(38-29(37)20-8-2-5-11-23(20)32)17(15-18)16-33-35-28(36)27-26(19-7-1-4-10-22(19)31)21-9-3-6-12-24(21)34-27/h1-16,34H,(H,35,36)
• InChIKey: QVRKCSWOCOJHLJ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.29
LogP ≤ 5	7.89
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)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 126400252) is [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1Cl)c1ccccc1Cl.

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

The InChIKey is QVRKCSWOCOJHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrCl2N3O3/c30-18-13-14-25(38-29(37)20-8-2-5-11-23(20)32)17(15-18)16-33-35-28(36)27-26(19-7-1-4-10-22(19)31)21-9-3-6-12-24(21)34-27/h1-16,34H,(H,35,36).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 607.29 g/mol, XLogP of 7.89, 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)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 126400252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).