N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide

C26H24FN3O — CID 45175209

About N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide

N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide (PubChem CID 45175209) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
• PubChem CID: 45175209
• Molecular Formula: C26H24FN3O
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.19
• IUPAC Name: N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H24FN3O/c1-17(31)28-21-12-6-18(7-13-21)16-30-15-14-23-22-4-2-3-5-24(22)29-25(23)26(30)19-8-10-20(27)11-9-19/h2-13,26,29H,14-16H2,1H3,(H,28,31)
• InChIKey: BJSLTLWVYJQZDT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	5.41
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 N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide (CID 45175209) is N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cc1.

What is the InChIKey of N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide?

The InChIKey is BJSLTLWVYJQZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-17(31)28-21-12-6-18(7-13-21)16-30-15-14-23-22-4-2-3-5-24(22)29-25(23)26(30)19-8-10-20(27)11-9-19/h2-13,26,29H,14-16H2,1H3,(H,28,31).

What are the key properties of N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide?

N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 45175209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).