[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

C27H21FN4O — CID 45253131

About [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 45253131) has the molecular formula C27H21FN4O and a molecular weight of 436.49 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
• PubChem CID: 45253131
• Molecular Formula: C27H21FN4O
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.17
• IUPAC Name: [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
• SMILES: O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
• InChI: InChI=1S/C27H21FN4O/c28-22-11-5-3-10-21(22)25-24-18(17-7-4-6-12-23(17)31-24)13-16-32(25)27(33)20-9-2-1-8-19(20)26-29-14-15-30-26/h1-12,14-15,25,31H,13,16H2,(H,29,30)
• InChIKey: VULYHADMXLXPDI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 64.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?

The IUPAC name of [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (CID 45253131) is [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.

What is the SMILES notation for [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?

The canonical SMILES for [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F.

What is the InChIKey of [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?

The InChIKey is VULYHADMXLXPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O/c28-22-11-5-3-10-21(22)25-24-18(17-7-4-6-12-23(17)31-24)13-16-32(25)27(33)20-9-2-1-8-19(20)26-29-14-15-30-26/h1-12,14-15,25,31H,13,16H2,(H,29,30).

What are the key properties of [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?

[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 436.49 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 45253131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).