(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate

C19H20F4N2O3 — CID 118436394

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H20F4N2O3/c1-24-12-5-14(6-13(24)9-27-8-12)28-18(26)16-7-25(10-19(21,22)23)17-3-2-11(20)4-15(16)17/h2-4,7,12-14H,5-6,8-10H2,1H3
InChIKeySTBDSMGFBBRHLJ-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.36
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate (PubChem CID 118436394) has the molecular formula C19H20F4N2O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
PubChem CID118436394
Molecular FormulaC19H20F4N2O3
Molecular Weight400.37 g/mol
Exact Mass400.14
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H20F4N2O3/c1-24-12-5-14(6-13(24)9-27-8-12)28-18(26)16-7-25(10-19(21,22)23)17-3-2-11(20)4-15(16)17/h2-4,7,12-14H,5-6,8-10H2,1H3
InChIKeySTBDSMGFBBRHLJ-UHFFFAOYSA-N
XLogP3.36
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate (CID 118436394) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The InChIKey is STBDSMGFBBRHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O3/c1-24-12-5-14(6-13(24)9-27-8-12)28-18(26)16-7-25(10-19(21,22)23)17-3-2-11(20)4-15(16)17/h2-4,7,12-14H,5-6,8-10H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate has a molecular weight of 400.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).