[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate

C20H24ClFN2O2 — CID 118436662

IUPAC[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1[C@@H]2CCC[C@H]1CC(OC(=O)c1c(Cl)n(CCF)c3ccccc13)C2
InChIInChI=1S/C20H24ClFN2O2/c1-23-13-5-4-6-14(23)12-15(11-13)26-20(25)18-16-7-2-3-8-17(16)24(10-9-22)19(18)21/h2-3,7-8,13-15H,4-6,9-12H2,1H3/t13-,14+,15?
InChIKeyVJHVBKYZFSTOHV-YIONKMFJSA-N
MW378.88 g/mol
LogP4.44
Rot. Bonds4

About [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate

[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate (PubChem CID 118436662) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate
PubChem CID118436662
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1[C@@H]2CCC[C@H]1CC(OC(=O)c1c(Cl)n(CCF)c3ccccc13)C2
InChIInChI=1S/C20H24ClFN2O2/c1-23-13-5-4-6-14(23)12-15(11-13)26-20(25)18-16-7-2-3-8-17(16)24(10-9-22)19(18)21/h2-3,7-8,13-15H,4-6,9-12H2,1H3/t13-,14+,15?
InChIKeyVJHVBKYZFSTOHV-YIONKMFJSA-N
XLogP4.44
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate with MolForge

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Related Compounds

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate
CID 118436647
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate
CID 10022793
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 10449058
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride
CID 24834803
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride
CID 19426705
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
CID 14762847
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) quinoline-3-carboxylate
CID 54421327
1-(2-chloro-1-propylindol-3-yl)ethanone
CID 82268364
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] thiophene-2-carboxylate
CID 46226661

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate?
The IUPAC name of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate (CID 118436662) is [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate.
What is the SMILES notation for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate?
The canonical SMILES for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate is CN1[C@@H]2CCC[C@H]1CC(OC(=O)c1c(Cl)n(CCF)c3ccccc13)C2.
What is the InChIKey of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate?
The InChIKey is VJHVBKYZFSTOHV-YIONKMFJSA-N. The full InChI is InChI=1S/C20H24ClFN2O2/c1-23-13-5-4-6-14(23)12-15(11-13)26-20(25)18-16-7-2-3-8-17(16)24(10-9-22)19(18)21/h2-3,7-8,13-15H,4-6,9-12H2,1H3/t13-,14+,15?.
What are the key properties of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate?
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate has a molecular weight of 378.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).