1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C23H20FN3OS2 — CID 45238836

About 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 45238836) has the molecular formula C23H20FN3OS2 and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 45238836
• Molecular Formula: C23H20FN3OS2
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.10
• IUPAC Name: 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1csc(SCC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2F)n1
• InChI: InChI=1S/C23H20FN3OS2/c1-14-12-29-23(25-14)30-13-20(28)27-11-10-16-15-6-3-5-9-19(15)26-21(16)22(27)17-7-2-4-8-18(17)24/h2-9,12,22,26H,10-11,13H2,1H3
• InChIKey: NGGPAXCNIIFRIX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 45238836) is 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is Cc1csc(SCC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2F)n1.

What is the InChIKey of 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

The InChIKey is NGGPAXCNIIFRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS2/c1-14-12-29-23(25-14)30-13-20(28)27-11-10-16-15-6-3-5-9-19(15)26-21(16)22(27)17-7-2-4-8-18(17)24/h2-9,12,22,26H,10-11,13H2,1H3.

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

1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 45238836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).