5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole

C17H15BrF3N3S — CID 170950871

IUPAC5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(Br)s2)N1CC(F)(F)F
InChIInChI=1S/C17H15BrF3N3S/c1-9-6-11-10-4-2-3-5-12(10)23-14(11)15(16-22-7-13(18)25-16)24(9)8-17(19,20)21/h2-5,7,9,15,23H,6,8H2,1H3/t9-,15+/m1/s1
InChIKeyVDTIAFUFGOMGKY-PSLIRLAXSA-N
MW430.29 g/mol
LogP5.29
Rot. Bonds2

About 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole

5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole (PubChem CID 170950871) has the molecular formula C17H15BrF3N3S and a molecular weight of 430.29 g/mol. Its IUPAC name is 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
PubChem CID170950871
Molecular FormulaC17H15BrF3N3S
Molecular Weight430.29 g/mol
Exact Mass429.01
IUPAC Name5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(Br)s2)N1CC(F)(F)F
InChIInChI=1S/C17H15BrF3N3S/c1-9-6-11-10-4-2-3-5-12(10)23-14(11)15(16-22-7-13(18)25-16)24(9)8-17(19,20)21/h2-5,7,9,15,23H,6,8H2,1H3/t9-,15+/m1/s1
InChIKeyVDTIAFUFGOMGKY-PSLIRLAXSA-N
XLogP5.29
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950914
5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950734
6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
CID 175845873
(1R,3R)-1-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 135277128
2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole
CID 170950906
1-(3-bromo-2-fluoro-6-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155032503
5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine
CID 139346838
[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950876
(1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167202823
(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167601842
2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole
CID 170950940
5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(1-propylazetidin-3-yl)oxy-1,3-thiazole
CID 170950761

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole?
The IUPAC name of 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole (CID 170950871) is 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole?
The canonical SMILES for 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(Br)s2)N1CC(F)(F)F.
What is the InChIKey of 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole?
The InChIKey is VDTIAFUFGOMGKY-PSLIRLAXSA-N. The full InChI is InChI=1S/C17H15BrF3N3S/c1-9-6-11-10-4-2-3-5-12(10)23-14(11)15(16-22-7-13(18)25-16)24(9)8-17(19,20)21/h2-5,7,9,15,23H,6,8H2,1H3/t9-,15+/m1/s1.
What are the key properties of 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole?
5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole has a molecular weight of 430.29 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole is sourced from PubChem (CID 170950871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).