(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate

C20H23F3N2O2 — CID 118436634

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C20H23F3N2O2/c1-24-13-3-2-4-14(24)9-15(8-13)27-20(26)17-10-25(11-19(22)23)18-6-5-12(21)7-16(17)18/h5-7,10,13-15,19H,2-4,8-9,11H2,1H3
InChIKeyQPEADQQVOZWTMF-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.22
Rot. Bonds4

About (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (PubChem CID 118436634) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
PubChem CID118436634
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C20H23F3N2O2/c1-24-13-3-2-4-14(24)9-15(8-13)27-20(26)17-10-25(11-19(22)23)18-6-5-12(21)7-16(17)18/h5-7,10,13-15,19H,2-4,8-9,11H2,1H3
InChIKeyQPEADQQVOZWTMF-UHFFFAOYSA-N
XLogP4.22
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (CID 118436634) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is CN1C2CCCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The InChIKey is QPEADQQVOZWTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-24-13-3-2-4-14(24)9-15(8-13)27-20(26)17-10-25(11-19(22)23)18-6-5-12(21)7-16(17)18/h5-7,10,13-15,19H,2-4,8-9,11H2,1H3.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate has a molecular weight of 380.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is sourced from PubChem (CID 118436634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).