1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C22H16F3N3OS — CID 42347104

About 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 42347104) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 42347104
• Molecular Formula: C22H16F3N3OS
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.10
• IUPAC Name: 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: O=C(c1cscn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H16F3N3OS/c23-22(24,25)14-5-3-4-13(10-14)20-19-16(15-6-1-2-7-17(15)27-19)8-9-28(20)21(29)18-11-30-12-26-18/h1-7,10-12,20,27H,8-9H2/t20-/m1/s1
• InChIKey: OWVBETKKGDUALV-HXUWFJFHSA-N
• XLogP: 5.43
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	5.43
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 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 42347104) is 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1cscn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is OWVBETKKGDUALV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c23-22(24,25)14-5-3-4-13(10-14)20-19-16(15-6-1-2-7-17(15)27-19)8-9-28(20)21(29)18-11-30-12-26-18/h1-7,10-12,20,27H,8-9H2/t20-/m1/s1.

What are the key properties of 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 427.45 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-4-yl-[(1R)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 42347104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).