1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one

C22H23FN2O2 — CID 92734709

About 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one

1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (PubChem CID 92734709) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
• PubChem CID: 92734709
• Molecular Formula: C22H23FN2O2
• Molecular Weight: 366.44 g/mol
• Exact Mass: 366.17
• IUPAC Name: 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
• SMILES: CCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C22H23FN2O2/c1-3-4-20(26)25-12-11-17-18-13-16(27-2)9-10-19(18)24-21(17)22(25)14-5-7-15(23)8-6-14/h5-10,13,22,24H,3-4,11-12H2,1-2H3/t22-/m0/s1
• InChIKey: HBBQJNUEGKOVQG-QFIPXVFZSA-N
• XLogP: 4.59
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.44
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
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-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?

The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (CID 92734709) is 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.

What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?

The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is CCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccc(F)cc1.

What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?

The InChIKey is HBBQJNUEGKOVQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-3-4-20(26)25-12-11-17-18-13-16(27-2)9-10-19(18)24-21(17)22(25)14-5-7-15(23)8-6-14/h5-10,13,22,24H,3-4,11-12H2,1-2H3/t22-/m0/s1.

What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?

1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one has a molecular weight of 366.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is sourced from PubChem (CID 92734709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).