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

C19H21F3N2O2 — CID 118436466

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccccc13)C2
InChIInChI=1S/C19H21F3N2O2/c1-23-12-6-7-13(23)9-14(8-12)26-18(25)16-10-24(11-19(20,21)22)17-5-3-2-4-15(16)17/h2-5,10,12-14H,6-9,11H2,1H3
InChIKeyXKDRLGAYOKCTLS-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.99
Rot. Bonds3

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate (PubChem CID 118436466) 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-(2,2,2-trifluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
PubChem CID118436466
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccccc13)C2
InChIInChI=1S/C19H21F3N2O2/c1-23-12-6-7-13(23)9-14(8-12)26-18(25)16-10-24(11-19(20,21)22)17-5-3-2-4-15(16)17/h2-5,10,12-14H,6-9,11H2,1H3
InChIKeyXKDRLGAYOKCTLS-UHFFFAOYSA-N
XLogP3.99
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.99
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-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate (CID 118436466) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ccccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The InChIKey is XKDRLGAYOKCTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c1-23-12-6-7-13(23)9-14(8-12)26-18(25)16-10-24(11-19(20,21)22)17-5-3-2-4-15(16)17/h2-5,10,12-14H,6-9,11H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 3.99, 3 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-(2,2,2-trifluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).