1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

C26H23FN2O — CID 1061281

About 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (PubChem CID 1061281) has the molecular formula C26H23FN2O and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
• PubChem CID: 1061281
• Molecular Formula: C26H23FN2O
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.18
• IUPAC Name: 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
• SMILES: O=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C26H23FN2O/c27-20-13-11-19(12-14-20)26-25-22(21-8-4-5-9-23(21)28-25)16-17-29(26)24(30)15-10-18-6-2-1-3-7-18/h1-9,11-14,26,28H,10,15-17H2/t26-/m1/s1
• InChIKey: QGGDSLUDQPFKKR-AREMUKBSSA-N
• XLogP: 5.41
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	5.41
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 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (CID 1061281) is 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

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

The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1.

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

The InChIKey is QGGDSLUDQPFKKR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23FN2O/c27-20-13-11-19(12-14-20)26-25-22(21-8-4-5-9-23(21)28-25)16-17-29(26)24(30)15-10-18-6-2-1-3-7-18/h1-9,11-14,26,28H,10,15-17H2/t26-/m1/s1.

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

1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one has a molecular weight of 398.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 1061281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).