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

C18H19F3N2O2 — CID 90068412

IUPAC8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESO=C(OC1CC2CCC(C1)N2)c1cn(CC(F)(F)F)c2ccccc12
InChIInChI=1S/C18H19F3N2O2/c19-18(20,21)10-23-9-15(14-3-1-2-4-16(14)23)17(24)25-13-7-11-5-6-12(8-13)22-11/h1-4,9,11-13,22H,5-8,10H2
InChIKeyRPGTXWHKWXEQPX-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.64
Rot. Bonds3

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

8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate (PubChem CID 90068412) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
PubChem CID90068412
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESO=C(OC1CC2CCC(C1)N2)c1cn(CC(F)(F)F)c2ccccc12
InChIInChI=1S/C18H19F3N2O2/c19-18(20,21)10-23-9-15(14-3-1-2-4-16(14)23)17(24)25-13-7-11-5-6-12(8-13)22-11/h1-4,9,11-13,22H,5-8,10H2
InChIKeyRPGTXWHKWXEQPX-UHFFFAOYSA-N
XLogP3.64
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate with MolForge

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Related Compounds

Tropisetron
CID 656665
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer
CID 3033818
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
Dolasetron mesylate
CID 60654
Nortropisetron
CID 10199314

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate (CID 90068412) is 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate is O=C(OC1CC2CCC(C1)N2)c1cn(CC(F)(F)F)c2ccccc12.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The InChIKey is RPGTXWHKWXEQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c19-18(20,21)10-23-9-15(14-3-1-2-4-16(14)23)17(24)25-13-7-11-5-6-12(8-13)22-11/h1-4,9,11-13,22H,5-8,10H2.
What are the key properties of 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 90068412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).