[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

C31H22Cl2N4O6 — CID 126402389

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

[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (PubChem CID 126402389) has the molecular formula C31H22Cl2N4O6 and a molecular weight of 617.45 g/mol. Its IUPAC name is [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
• PubChem CID: 126402389
• Molecular Formula: C31H22Cl2N4O6
• Molecular Weight: 617.45 g/mol
• Exact Mass: 616.09
• IUPAC Name: [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H22Cl2N4O6/c1-2-42-26-14-18(8-13-25(26)43-31(39)20-9-11-22(12-10-20)37(40)41)17-34-36-30(38)29-27(19-6-4-3-5-7-19)23-15-21(32)16-24(33)28(23)35-29/h3-17,35H,2H2,1H3,(H,36,38)
• InChIKey: OPFYHQLEHWAJNP-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 135.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.45
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

The IUPAC name of [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (CID 126402389) is [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

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

The canonical SMILES for [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is OPFYHQLEHWAJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N4O6/c1-2-42-26-14-18(8-13-25(26)43-31(39)20-9-11-22(12-10-20)37(40)41)17-34-36-30(38)29-27(19-6-4-3-5-7-19)23-15-21(32)16-24(33)28(23)35-29/h3-17,35H,2H2,1H3,(H,36,38).

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

[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate has a molecular weight of 617.45 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126402389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).