N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C24H19ClFN3O — CID 20920705

About N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920705) has the molecular formula C24H19ClFN3O and a molecular weight of 419.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920705
• Molecular Formula: C24H19ClFN3O
• Molecular Weight: 419.89 g/mol
• Exact Mass: 419.12
• IUPAC Name: N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: O=C(Nc1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
• InChI: InChI=1S/C24H19ClFN3O/c25-18-9-3-6-12-21(18)28-24(30)29-14-13-16-15-7-2-5-11-20(15)27-22(16)23(29)17-8-1-4-10-19(17)26/h1-12,23,27H,13-14H2,(H,28,30)
• InChIKey: AJSLRTHEOXXYME-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.89
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920705) is N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(Nc1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F.

What is the InChIKey of N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is AJSLRTHEOXXYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O/c25-18-9-3-6-12-21(18)28-24(30)29-14-13-16-15-7-2-5-11-20(15)27-22(16)23(29)17-8-1-4-10-19(17)26/h1-12,23,27H,13-14H2,(H,28,30).

What are the key properties of N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 419.89 g/mol, XLogP of 6.14, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).