(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate

C19H21F3N2O2 — CID 118436458

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H21F3N2O2/c1-23-12-3-4-13(23)8-14(7-12)26-19(25)16-9-24(10-18(21)22)17-5-2-11(20)6-15(16)17/h2,5-6,9,12-14,18H,3-4,7-8,10H2,1H3
InChIKeyZOWAFKAFRKQHIU-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.83
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (PubChem CID 118436458) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
PubChem CID118436458
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H21F3N2O2/c1-23-12-3-4-13(23)8-14(7-12)26-19(25)16-9-24(10-18(21)22)17-5-2-11(20)6-15(16)17/h2,5-6,9,12-14,18H,3-4,7-8,10H2,1H3
InChIKeyZOWAFKAFRKQHIU-UHFFFAOYSA-N
XLogP3.83
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.83
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) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (CID 118436458) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The InChIKey is ZOWAFKAFRKQHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c1-23-12-3-4-13(23)8-14(7-12)26-19(25)16-9-24(10-18(21)22)17-5-2-11(20)6-15(16)17/h2,5-6,9,12-14,18H,3-4,7-8,10H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 3.83, 4 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) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is sourced from PubChem (CID 118436458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).