5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one

C27H27N3O — CID 45168683

About 5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one

5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one (PubChem CID 45168683) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: 5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
• PubChem CID: 45168683
• Molecular Formula: C27H27N3O
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.22
• IUPAC Name: 5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
• SMILES: O=C(CCCCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1
• InChI: InChI=1S/C27H27N3O/c31-25(16-7-4-12-20-10-2-1-3-11-20)30-19-17-22-21-13-5-6-14-23(21)29-26(22)27(30)24-15-8-9-18-28-24/h1-3,5-6,8-11,13-15,18,27,29H,4,7,12,16-17,19H2
• InChIKey: WRXHGBJQASVTFS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one (CID 45168683) is 5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one.

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

The canonical SMILES for 5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one is O=C(CCCCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1.

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

The InChIKey is WRXHGBJQASVTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c31-25(16-7-4-12-20-10-2-1-3-11-20)30-19-17-22-21-13-5-6-14-23(21)29-26(22)27(30)24-15-8-9-18-28-24/h1-3,5-6,8-11,13-15,18,27,29H,4,7,12,16-17,19H2.

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

5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one has a molecular weight of 409.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one is sourced from PubChem (CID 45168683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).