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

C27H26FN3O3 — CID 50759052

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

N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 50759052) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 50759052
• Molecular Formula: C27H26FN3O3
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.20
• IUPAC Name: N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H26FN3O3/c1-3-34-20-10-8-19(9-11-20)29-27(32)31-15-14-22-23-16-21(33-2)12-13-24(23)30-25(22)26(31)17-4-6-18(28)7-5-17/h4-13,16,26,30H,3,14-15H2,1-2H3,(H,29,32)
• InChIKey: XQHKLNDPEXCUGQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 50759052) is N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCOc1ccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(F)cc2)cc1.

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

The InChIKey is XQHKLNDPEXCUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-3-34-20-10-8-19(9-11-20)29-27(32)31-15-14-22-23-16-21(33-2)12-13-24(23)30-25(22)26(31)17-4-6-18(28)7-5-17/h4-13,16,26,30H,3,14-15H2,1-2H3,(H,29,32).

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

N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 50759052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).