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

C25H21ClFN3O — CID 20920780

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

N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920780) has the molecular formula C25H21ClFN3O and a molecular weight of 433.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920780
• Molecular Formula: C25H21ClFN3O
• Molecular Weight: 433.91 g/mol
• Exact Mass: 433.14
• IUPAC Name: N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C25H21ClFN3O/c1-15-6-11-18(14-21(15)26)28-25(31)30-13-12-20-19-4-2-3-5-22(19)29-23(20)24(30)16-7-9-17(27)10-8-16/h2-11,14,24,29H,12-13H2,1H3,(H,28,31)
• InChIKey: MORKTWYVCQASLX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.91
LogP ≤ 5	6.45
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-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920780) is N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is Cc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cc1Cl.

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

The InChIKey is MORKTWYVCQASLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O/c1-15-6-11-18(14-21(15)26)28-25(31)30-13-12-20-19-4-2-3-5-22(19)29-23(20)24(30)16-7-9-17(27)10-8-16/h2-11,14,24,29H,12-13H2,1H3,(H,28,31).

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

N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 433.91 g/mol, XLogP of 6.45, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).