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

C23H26FN3O — CID 20920740

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

1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920740) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920740
• Molecular Formula: C23H26FN3O
• Molecular Weight: 379.48 g/mol
• Exact Mass: 379.21
• IUPAC Name: 1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: CC(C)CCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
• InChI: InChI=1S/C23H26FN3O/c1-15(2)11-13-25-23(28)27-14-12-17-16-7-4-6-10-20(16)26-21(17)22(27)18-8-3-5-9-19(18)24/h3-10,15,22,26H,11-14H2,1-2H3,(H,25,28)
• InChIKey: NHQDLULDZMSBRA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.48
LogP ≤ 5	5.01
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 1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of 1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920740) is 1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

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

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

The InChIKey is NHQDLULDZMSBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-15(2)11-13-25-23(28)27-14-12-17-16-7-4-6-10-20(16)26-21(17)22(27)18-8-3-5-9-19(18)24/h3-10,15,22,26H,11-14H2,1-2H3,(H,25,28).

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

1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).