2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine

C18H12ClF3N4S — CID 155544933

IUPAC2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine
SMILESFC(F)(F)c1cnc2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1
InChIInChI=1S/C18H12ClF3N4S/c19-10-1-2-13-12(6-10)11-3-4-26(8-14(11)24-13)17-25-16-15(27-17)5-9(7-23-16)18(20,21)22/h1-2,5-7,24H,3-4,8H2
InChIKeyCKRPYUYNYROFCU-UHFFFAOYSA-N
MW408.84 g/mol
LogP5.41
Rot. Bonds1

About 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine

2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 155544933) has the molecular formula C18H12ClF3N4S and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine
PubChem CID155544933
Molecular FormulaC18H12ClF3N4S
Molecular Weight408.84 g/mol
Exact Mass408.04
IUPAC Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine
SMILESFC(F)(F)c1cnc2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1
InChIInChI=1S/C18H12ClF3N4S/c19-10-1-2-13-12(6-10)11-3-4-26(8-14(11)24-13)17-25-16-15(27-17)5-9(7-23-16)18(20,21)22/h1-2,5-7,24H,3-4,8H2
InChIKeyCKRPYUYNYROFCU-UHFFFAOYSA-N
XLogP5.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.84
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine (CID 155544933) is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine is FC(F)(F)c1cnc2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1.
What is the InChIKey of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is CKRPYUYNYROFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4S/c19-10-1-2-13-12(6-10)11-3-4-26(8-14(11)24-13)17-25-16-15(27-17)5-9(7-23-16)18(20,21)22/h1-2,5-7,24H,3-4,8H2.
What are the key properties of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine?
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 408.84 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 155544933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).