1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone

C26H24N2O2 — CID 92730422

About 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone

1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone (PubChem CID 92730422) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
• PubChem CID: 92730422
• Molecular Formula: C26H24N2O2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.18
• IUPAC Name: 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
• SMILES: Cc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)COc2ccccc2)cc1
• InChI: InChI=1S/C26H24N2O2/c1-18-11-13-19(14-12-18)26-25-22(21-9-5-6-10-23(21)27-25)15-16-28(26)24(29)17-30-20-7-3-2-4-8-20/h2-14,26-27H,15-17H2,1H3/t26-/m0/s1
• InChIKey: LGDIERPZJFBNFC-SANMLTNESA-N
• XLogP: 5.03
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	5.03
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-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?

The IUPAC name of 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone (CID 92730422) is 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone.

What is the SMILES notation for 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?

The canonical SMILES for 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone is Cc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)COc2ccccc2)cc1.

What is the InChIKey of 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?

The InChIKey is LGDIERPZJFBNFC-SANMLTNESA-N. The full InChI is InChI=1S/C26H24N2O2/c1-18-11-13-19(14-12-18)26-25-22(21-9-5-6-10-23(21)27-25)15-16-28(26)24(29)17-30-20-7-3-2-4-8-20/h2-14,26-27H,15-17H2,1H3/t26-/m0/s1.

What are the key properties of 1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?

1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone has a molecular weight of 396.49 g/mol, XLogP of 5.03, 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-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 92730422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).