[(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone

C23H18ClN3O — CID 42383850

About [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone

[(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone (PubChem CID 42383850) has the molecular formula C23H18ClN3O and a molecular weight of 387.87 g/mol. Its IUPAC name is [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
• PubChem CID: 42383850
• Molecular Formula: C23H18ClN3O
• Molecular Weight: 387.87 g/mol
• Exact Mass: 387.11
• IUPAC Name: [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
• SMILES: O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C23H18ClN3O/c24-17-7-3-5-15(13-17)22-21-19(18-8-1-2-9-20(18)26-21)10-12-27(22)23(28)16-6-4-11-25-14-16/h1-9,11,13-14,22,26H,10,12H2/t22-/m1/s1
• InChIKey: CJEYGRYMNXUKPC-JOCHJYFZSA-N
• XLogP: 5.00
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.87
LogP ≤ 5	5.00
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 [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone?

The IUPAC name of [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone (CID 42383850) is [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1.

What is the InChIKey of [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone?

The InChIKey is CJEYGRYMNXUKPC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H18ClN3O/c24-17-7-3-5-15(13-17)22-21-19(18-8-1-2-9-20(18)26-21)10-12-27(22)23(28)16-6-4-11-25-14-16/h1-9,11,13-14,22,26H,10,12H2/t22-/m1/s1.

What are the key properties of [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone?

[(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 387.87 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 42383850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).