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

C20H22F4N2O2 — CID 118436562

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C20H22F4N2O2/c1-25-13-3-2-4-14(25)9-15(8-13)28-19(27)17-10-26(11-20(22,23)24)18-6-5-12(21)7-16(17)18/h5-7,10,13-15H,2-4,8-9,11H2,1H3
InChIKeyCKIKUXKYDKONQK-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.51
Rot. Bonds3

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

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate (PubChem CID 118436562) has the molecular formula C20H22F4N2O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
PubChem CID118436562
Molecular FormulaC20H22F4N2O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C20H22F4N2O2/c1-25-13-3-2-4-14(25)9-15(8-13)28-19(27)17-10-26(11-20(22,23)24)18-6-5-12(21)7-16(17)18/h5-7,10,13-15H,2-4,8-9,11H2,1H3
InChIKeyCKIKUXKYDKONQK-UHFFFAOYSA-N
XLogP4.51
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.51
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) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate (CID 118436562) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate is CN1C2CCCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The InChIKey is CKIKUXKYDKONQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O2/c1-25-13-3-2-4-14(25)9-15(8-13)28-19(27)17-10-26(11-20(22,23)24)18-6-5-12(21)7-16(17)18/h5-7,10,13-15H,2-4,8-9,11H2,1H3.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate has a molecular weight of 398.40 g/mol, XLogP of 4.51, 3 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) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).