(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate

C19H20F4N2O2 — CID 118436212

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H20F4N2O2/c1-24-12-3-4-13(24)8-14(7-12)27-18(26)16-9-25(10-19(21,22)23)17-5-2-11(20)6-15(16)17/h2,5-6,9,12-14H,3-4,7-8,10H2,1H3
InChIKeyKVUDAQWGSNNGMA-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.12
Rot. Bonds3

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate (PubChem CID 118436212) has the molecular formula C19H20F4N2O2 and a molecular weight of 384.37 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
PubChem CID118436212
Molecular FormulaC19H20F4N2O2
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H20F4N2O2/c1-24-12-3-4-13(24)8-14(7-12)27-18(26)16-9-25(10-19(21,22)23)17-5-2-11(20)6-15(16)17/h2,5-6,9,12-14H,3-4,7-8,10H2,1H3
InChIKeyKVUDAQWGSNNGMA-UHFFFAOYSA-N
XLogP4.12
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate (CID 118436212) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The InChIKey is KVUDAQWGSNNGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O2/c1-24-12-3-4-13(24)8-14(7-12)27-18(26)16-9-25(10-19(21,22)23)17-5-2-11(20)6-15(16)17/h2,5-6,9,12-14H,3-4,7-8,10H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate has a molecular weight of 384.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).