1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H23N5O — CID 141492994

About 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141492994) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 141492994
• Molecular Formula: C26H23N5O
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.19
• IUPAC Name: 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncc(-c3ccccn3)cn2)o1
• InChI: InChI=1S/C26H23N5O/c1-2-18-10-11-23(32-18)25-24-20(19-7-3-4-9-22(19)30-24)12-14-31(25)26-28-15-17(16-29-26)21-8-5-6-13-27-21/h3-11,13,15-16,25,30H,2,12,14H2,1H3
• InChIKey: ZKDXGOHPVIDAHF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141492994) is 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncc(-c3ccccn3)cn2)o1.

What is the InChIKey of 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is ZKDXGOHPVIDAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-2-18-10-11-23(32-18)25-24-20(19-7-3-4-9-22(19)30-24)12-14-31(25)26-28-15-17(16-29-26)21-8-5-6-13-27-21/h3-11,13,15-16,25,30H,2,12,14H2,1H3.

What are the key properties of 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 421.50 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141492994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).