2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine

C21H25F2N3OS — CID 170950695

IUPAC2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(F)F.c1csc(OC2CNC2)c1
InChIInChI=1S/C14H16F2N2.C7H9NOS/c1-9-6-11-10-4-2-3-5-12(10)17-13(11)7-18(9)8-14(15)16;1-2-7(10-3-1)9-6-4-8-5-6/h2-5,9,14,17H,6-8H2,1H3;1-3,6,8H,4-5H2
InChIKeyCVMVONLCHJCVGH-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.28
Rot. Bonds4

About 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine

2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine (PubChem CID 170950695) has the molecular formula C21H25F2N3OS and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine
PubChem CID170950695
Molecular FormulaC21H25F2N3OS
Molecular Weight405.51 g/mol
Exact Mass405.17
IUPAC Name2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(F)F.c1csc(OC2CNC2)c1
InChIInChI=1S/C14H16F2N2.C7H9NOS/c1-9-6-11-10-4-2-3-5-12(10)17-13(11)7-18(9)8-14(15)16;1-2-7(10-3-1)9-6-4-8-5-6/h2-5,9,14,17H,6-8H2,1H3;1-3,6,8H,4-5H2
InChIKeyCVMVONLCHJCVGH-UHFFFAOYSA-N
XLogP4.28
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170727866
1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950596
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
1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
CID 174310707
(3R)-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427754
2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene
CID 145102479
1H-indol-2-ylmethanol;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951156
3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102228
(3R)-2-cyclobutyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987704
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
2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164923628

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine?
The IUPAC name of 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine (CID 170950695) is 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine?
The canonical SMILES for 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine is CC1Cc2c([nH]c3ccccc23)CN1CC(F)F.c1csc(OC2CNC2)c1.
What is the InChIKey of 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine?
The InChIKey is CVMVONLCHJCVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2.C7H9NOS/c1-9-6-11-10-4-2-3-5-12(10)17-13(11)7-18(9)8-14(15)16;1-2-7(10-3-1)9-6-4-8-5-6/h2-5,9,14,17H,6-8H2,1H3;1-3,6,8H,4-5H2.
What are the key properties of 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine?
2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine has a molecular weight of 405.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine is sourced from PubChem (CID 170950695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).