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

C24H18BrFN2O — CID 22582677

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

(2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 22582677) has the molecular formula C24H18BrFN2O and a molecular weight of 449.32 g/mol. Its IUPAC name is (2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 22582677
• Molecular Formula: C24H18BrFN2O
• Molecular Weight: 449.32 g/mol
• Exact Mass: 448.06
• IUPAC Name: (2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
• InChI: InChI=1S/C24H18BrFN2O/c25-20-7-3-1-6-19(20)24(29)28-14-13-18-17-5-2-4-8-21(17)27-22(18)23(28)15-9-11-16(26)12-10-15/h1-12,23,27H,13-14H2
• InChIKey: VXHQYPCHAMNDFE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.32
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 22582677) is (2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

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

The canonical SMILES for (2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1.

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

The InChIKey is VXHQYPCHAMNDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN2O/c25-20-7-3-1-6-19(20)24(29)28-14-13-18-17-5-2-4-8-21(17)27-22(18)23(28)15-9-11-16(26)12-10-15/h1-12,23,27H,13-14H2.

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

(2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 449.32 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 22582677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).