[2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C30H21Cl2N3O3 — CID 126401286

About [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 126401286) has the molecular formula C30H21Cl2N3O3 and a molecular weight of 542.42 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 126401286
• Molecular Formula: C30H21Cl2N3O3
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.10
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: Cc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccccc3Cl)[nH]c12
• InChI: InChI=1S/C30H21Cl2N3O3/c1-18-9-8-13-22-26(20-11-3-5-14-23(20)31)28(34-27(18)22)29(36)35-33-17-19-10-2-7-16-25(19)38-30(37)21-12-4-6-15-24(21)32/h2-17,34H,1H3,(H,35,36)
• InChIKey: AQBWFZPCCBDCQH-UHFFFAOYSA-N
• XLogP: 7.43
• 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	542.42
LogP ≤ 5	7.43
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-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 126401286) is [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is Cc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccccc3Cl)[nH]c12.

What is the InChIKey of [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The InChIKey is AQBWFZPCCBDCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O3/c1-18-9-8-13-22-26(20-11-3-5-14-23(20)31)28(34-27(18)22)29(36)35-33-17-19-10-2-7-16-25(19)38-30(37)21-12-4-6-15-24(21)32/h2-17,34H,1H3,(H,35,36).

What are the key properties of [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

[2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 542.42 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 126401286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).