2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

C26H22N6O — CID 45177468

About 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (PubChem CID 45177468) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
• PubChem CID: 45177468
• Molecular Formula: C26H22N6O
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.19
• IUPAC Name: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
• SMILES: O=C(Cc1nc(-c2ccccc2)n[nH]1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1
• InChI: InChI=1S/C26H22N6O/c33-23(16-22-29-26(31-30-22)17-8-2-1-3-9-17)32-15-13-19-18-10-4-5-11-20(18)28-24(19)25(32)21-12-6-7-14-27-21/h1-12,14,25,28H,13,15-16H2,(H,29,30,31)
• InChIKey: SSNKWVDIFMEUJY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?

The IUPAC name of 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (CID 45177468) is 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.

What is the SMILES notation for 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?

The canonical SMILES for 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is O=C(Cc1nc(-c2ccccc2)n[nH]1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1.

What is the InChIKey of 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?

The InChIKey is SSNKWVDIFMEUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c33-23(16-22-29-26(31-30-22)17-8-2-1-3-9-17)32-15-13-19-18-10-4-5-11-20(18)28-24(19)25(32)21-12-6-7-14-27-21/h1-12,14,25,28H,13,15-16H2,(H,29,30,31).

What are the key properties of 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?

2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone has a molecular weight of 434.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is sourced from PubChem (CID 45177468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).