[4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

C30H21Cl2N3O4 — CID 126401619

About [4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 126401619) has the molecular formula C30H21Cl2N3O4 and a molecular weight of 558.42 g/mol. Its IUPAC name is [4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
• PubChem CID: 126401619
• Molecular Formula: C30H21Cl2N3O4
• Molecular Weight: 558.42 g/mol
• Exact Mass: 557.09
• IUPAC Name: [4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C30H21Cl2N3O4/c1-38-26-15-18(11-14-25(26)39-30(37)21-9-5-6-10-23(21)32)17-33-35-29(36)28-27(19-7-3-2-4-8-19)22-16-20(31)12-13-24(22)34-28/h2-17,34H,1H3,(H,35,36)
• InChIKey: FYBVRQGHPFZAQP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	7.13
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-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

The IUPAC name of [4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 126401619) is [4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

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

The canonical SMILES for [4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1Cl.

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

The InChIKey is FYBVRQGHPFZAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O4/c1-38-26-15-18(11-14-25(26)39-30(37)21-9-5-6-10-23(21)32)17-33-35-29(36)28-27(19-7-3-2-4-8-19)22-16-20(31)12-13-24(22)34-28/h2-17,34H,1H3,(H,35,36).

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

[4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 558.42 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 126401619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).