8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate

C18H20F2N2O2 — CID 118436670

IUPAC8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate
SMILESO=C(OC1CC2CCC(C1)N2)c1cn(CC(F)F)c2ccccc12
InChIInChI=1S/C18H20F2N2O2/c19-17(20)10-22-9-15(14-3-1-2-4-16(14)22)18(23)24-13-7-11-5-6-12(8-13)21-11/h1-4,9,11-13,17,21H,5-8,10H2
InChIKeyMVROQWKLQDEHNE-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.35
Rot. Bonds4

About 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate

8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate (PubChem CID 118436670) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate
PubChem CID118436670
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate
SMILESO=C(OC1CC2CCC(C1)N2)c1cn(CC(F)F)c2ccccc12
InChIInChI=1S/C18H20F2N2O2/c19-17(20)10-22-9-15(14-3-1-2-4-16(14)22)18(23)24-13-7-11-5-6-12(8-13)21-11/h1-4,9,11-13,17,21H,5-8,10H2
InChIKeyMVROQWKLQDEHNE-UHFFFAOYSA-N
XLogP3.35
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate
CID 118436704
8-azabicyclo[3.2.1]octan-3-yl 2-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 70193954
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436208
1-(2,2-difluoroethyl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide
CID 118436697
[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 154465326
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate
CID 118436647
methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 57330916
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
CID 16681599
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 54580817
8-azabicyclo[3.2.1]octan-3-yl (2R)-3-hydroxy-2-phenylpropanoate
CID 59838152
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride
CID 45481255

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate (CID 118436670) is 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate is O=C(OC1CC2CCC(C1)N2)c1cn(CC(F)F)c2ccccc12.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate?
The InChIKey is MVROQWKLQDEHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2/c19-17(20)10-22-9-15(14-3-1-2-4-16(14)22)18(23)24-13-7-11-5-6-12(8-13)21-11/h1-4,9,11-13,17,21H,5-8,10H2.
What are the key properties of 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate?
8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).