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

C26H23FN2O2 — CID 92730547

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

[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 92730547) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is [(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
• PubChem CID: 92730547
• Molecular Formula: C26H23FN2O2
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.17
• IUPAC Name: [(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
• SMILES: CCOc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)cc2)c1
• InChI: InChI=1S/C26H23FN2O2/c1-2-31-20-7-5-6-18(16-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)17-10-12-19(27)13-11-17/h3-13,16,25,28H,2,14-15H2,1H3/t25-/m1/s1
• InChIKey: MRNCOSRKMLZQQK-RUZDIDTESA-N
• XLogP: 5.49
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	5.49
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 [(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone?

The IUPAC name of [(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone (CID 92730547) is [(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone.

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

The canonical SMILES for [(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone is CCOc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)cc2)c1.

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

The InChIKey is MRNCOSRKMLZQQK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-2-31-20-7-5-6-18(16-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)17-10-12-19(27)13-11-17/h3-13,16,25,28H,2,14-15H2,1H3/t25-/m1/s1.

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

[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 414.48 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 92730547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).