(4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole

C13H15F3N2O — CID 69414645

IUPAC(4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
SMILESC[C@@H]1CNC[C@H]2Cc3cccc(OC(F)(F)F)c3N21
InChIInChI=1S/C13H15F3N2O/c1-8-6-17-7-10-5-9-3-2-4-11(12(9)18(8)10)19-13(14,15)16/h2-4,8,10,17H,5-7H2,1H3/t8-,10-/m1/s1
InChIKeyGKMVVUOOKPNFSH-PSASIEDQSA-N
MW272.27 g/mol
LogP2.31
Rot. Bonds1

About (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole

(4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole (PubChem CID 69414645) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole.

Molecular Properties

Compound Name(4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
PubChem CID69414645
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
SMILESC[C@@H]1CNC[C@H]2Cc3cccc(OC(F)(F)F)c3N21
InChIInChI=1S/C13H15F3N2O/c1-8-6-17-7-10-5-9-3-2-4-11(12(9)18(8)10)19-13(14,15)16/h2-4,8,10,17H,5-7H2,1H3/t8-,10-/m1/s1
InChIKeyGKMVVUOOKPNFSH-PSASIEDQSA-N
XLogP2.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The IUPAC name of (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole (CID 69414645) is (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole.
What is the SMILES notation for (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The canonical SMILES for (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole is C[C@@H]1CNC[C@H]2Cc3cccc(OC(F)(F)F)c3N21.
What is the InChIKey of (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The InChIKey is GKMVVUOOKPNFSH-PSASIEDQSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-8-6-17-7-10-5-9-3-2-4-11(12(9)18(8)10)19-13(14,15)16/h2-4,8,10,17H,5-7H2,1H3/t8-,10-/m1/s1.
What are the key properties of (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
(4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole has a molecular weight of 272.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10aR)-4-methyl-6-(trifluoromethoxy)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole is sourced from PubChem (CID 69414645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).