1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone

C24H19FN2O2S — CID 45239960

About 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone

1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone (PubChem CID 45239960) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
• PubChem CID: 45239960
• Molecular Formula: C24H19FN2O2S
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.12
• IUPAC Name: 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2F)cs1
• InChI: InChI=1S/C24H19FN2O2S/c1-14(28)21-12-15(13-30-21)24(29)27-11-10-17-16-6-3-5-9-20(16)26-22(17)23(27)18-7-2-4-8-19(18)25/h2-9,12-13,23,26H,10-11H2,1H3
• InChIKey: QQCLJJPLEGDOQK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 53.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone (CID 45239960) is 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2F)cs1.

What is the InChIKey of 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?

The InChIKey is QQCLJJPLEGDOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c1-14(28)21-12-15(13-30-21)24(29)27-11-10-17-16-6-3-5-9-20(16)26-22(17)23(27)18-7-2-4-8-19(18)25/h2-9,12-13,23,26H,10-11H2,1H3.

What are the key properties of 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?

1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 418.49 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 45239960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).