[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone

C26H21ClN5O+ — CID 142219624

About [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone

[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone (PubChem CID 142219624) has the molecular formula C26H21ClN5O+ and a molecular weight of 454.94 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone.

Molecular Properties

• Compound Name: [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone
• PubChem CID: 142219624
• Molecular Formula: C26H21ClN5O+
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.14
• IUPAC Name: [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone
• SMILES: O=C(c1[nH]c(/C=N/Nc2ccccc2)c[nH+]1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
• InChI: InChI=1S/C26H20ClN5O/c27-19-12-10-18(11-13-19)16-32-17-23(22-8-4-5-9-24(22)32)25(33)26-28-14-21(30-26)15-29-31-20-6-2-1-3-7-20/h1-15,17,31H,16H2,(H,28,30)/p+1/b29-15+
• InChIKey: YOGKRLAZMMJIHF-WKULSOCRSA-O
• XLogP: 5.16
• TPSA: 76.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	5.16
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone?

The IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone (CID 142219624) is [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone.

What is the SMILES notation for [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone?

The canonical SMILES for [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone is O=C(c1[nH]c(/C=N/Nc2ccccc2)c[nH+]1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.

What is the InChIKey of [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone?

The InChIKey is YOGKRLAZMMJIHF-WKULSOCRSA-O. The full InChI is InChI=1S/C26H20ClN5O/c27-19-12-10-18(11-13-19)16-32-17-23(22-8-4-5-9-24(22)32)25(33)26-28-14-21(30-26)15-29-31-20-6-2-1-3-7-20/h1-15,17,31H,16H2,(H,28,30)/p+1/b29-15+.

What are the key properties of [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone?

[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone has a molecular weight of 454.94 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(E)-(phenylhydrazinylidene)methyl]-1H-imidazol-3-ium-2-yl]methanone is sourced from PubChem (CID 142219624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).