5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C22H29FN4OS — CID 170950632

IUPAC5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.c1ncc(OC2CNC2)s1
InChIInChI=1S/C16H21FN2.C6H8N2OS/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;1-5(2-7-1)9-6-3-8-4-10-6/h4-7,11,18H,8-10H2,1-3H3;3-5,7H,1-2H2
InChIKeyHNUCQBISUKLUCB-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.16
Rot. Bonds4

About 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170950632) has the molecular formula C22H29FN4OS and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID170950632
Molecular FormulaC22H29FN4OS
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC Name5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.c1ncc(OC2CNC2)s1
InChIInChI=1S/C16H21FN2.C6H8N2OS/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;1-5(2-7-1)9-6-3-8-4-10-6/h4-7,11,18H,8-10H2,1-3H3;3-5,7H,1-2H2
InChIKeyHNUCQBISUKLUCB-UHFFFAOYSA-N
XLogP4.16
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
CID 174310707
1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950596
2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine
CID 170950695
(3R)-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427754
3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102207
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
(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987716
3-(3-chlorophenoxy)-1-(3-fluoropropyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102359
2-[(3-fluoroazetidin-1-yl)methyl]-1H-indole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951137
2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164923426
(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170727866

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170950632) is 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.c1ncc(OC2CNC2)s1.
What is the InChIKey of 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HNUCQBISUKLUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2.C6H8N2OS/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;1-5(2-7-1)9-6-3-8-4-10-6/h4-7,11,18H,8-10H2,1-3H3;3-5,7H,1-2H2.
What are the key properties of 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 416.57 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170950632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).