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

C25H21ClFN3O2 — CID 20920861

About 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920861) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920861
• Molecular Formula: C25H21ClFN3O2
• Molecular Weight: 449.91 g/mol
• Exact Mass: 449.13
• IUPAC Name: 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: COc1cccc(NC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(F)cc2)c1
• InChI: InChI=1S/C25H21ClFN3O2/c1-32-19-4-2-3-18(14-19)28-25(31)30-12-11-20-21-13-16(26)7-10-22(21)29-23(20)24(30)15-5-8-17(27)9-6-15/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31)
• InChIKey: JCOZGAPDQRRLDK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.91
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920861) is 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1cccc(NC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(F)cc2)c1.

What is the InChIKey of 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is JCOZGAPDQRRLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-32-19-4-2-3-18(14-19)28-25(31)30-12-11-20-21-13-16(26)7-10-22(21)29-23(20)24(30)15-5-8-17(27)9-6-15/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31).

What are the key properties of 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 449.91 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).