[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone

C26H25N3O2 — CID 45174221

About [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone

[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 45174221) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
• PubChem CID: 45174221
• Molecular Formula: C26H25N3O2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.19
• IUPAC Name: [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
• SMILES: CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(C)n2)cc1
• InChI: InChI=1S/C26H25N3O2/c1-3-31-19-13-11-18(12-14-19)25-24-21(20-8-4-5-9-22(20)28-24)15-16-29(25)26(30)23-10-6-7-17(2)27-23/h4-14,25,28H,3,15-16H2,1-2H3
• InChIKey: AYYSTGDGCVULJV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone?

The IUPAC name of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone (CID 45174221) is [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone.

What is the SMILES notation for [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone?

The canonical SMILES for [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone is CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(C)n2)cc1.

What is the InChIKey of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone?

The InChIKey is AYYSTGDGCVULJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-3-31-19-13-11-18(12-14-19)25-24-21(20-8-4-5-9-22(20)28-24)15-16-29(25)26(30)23-10-6-7-17(2)27-23/h4-14,25,28H,3,15-16H2,1-2H3.

What are the key properties of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone?

[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 411.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 45174221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).