3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H39F2N3O — CID 145102228

IUPAC3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)C.CCCN1CC(Oc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H24N2.C12H15F2NO/c1-12-9-14-13-7-5-6-8-15(13)18-16(14)10-19(12)11-17(2,3)4;1-2-3-15-7-12(8-15)16-11-5-9(13)4-10(14)6-11/h5-8,12,18H,9-11H2,1-4H3;4-6,12H,2-3,7-8H2,1H3
InChIKeyFIZKCYAVIZNFAJ-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.40
Rot. Bonds5

About 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 145102228) has the molecular formula C29H39F2N3O and a molecular weight of 483.65 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID145102228
Molecular FormulaC29H39F2N3O
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Name3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)C.CCCN1CC(Oc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H24N2.C12H15F2NO/c1-12-9-14-13-7-5-6-8-15(13)18-16(14)10-19(12)11-17(2,3)4;1-2-3-15-7-12(8-15)16-11-5-9(13)4-10(14)6-11/h5-8,12,18H,9-11H2,1-4H3;4-6,12H,2-3,7-8H2,1H3
InChIKeyFIZKCYAVIZNFAJ-UHFFFAOYSA-N
XLogP6.40
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.40
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

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
(1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen
CID 168892170
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-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102226
1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
CID 174310707
(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170727866
(3R)-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427754
1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102279
(3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166691707
2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid
CID 153378696
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 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 145102228) is 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)C.CCCN1CC(Oc2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is FIZKCYAVIZNFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.C12H15F2NO/c1-12-9-14-13-7-5-6-8-15(13)18-16(14)10-19(12)11-17(2,3)4;1-2-3-15-7-12(8-15)16-11-5-9(13)4-10(14)6-11/h5-8,12,18H,9-11H2,1-4H3;4-6,12H,2-3,7-8H2,1H3.
What are the key properties of 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 483.65 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145102228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).