2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol

C13H17BrN2O — CID 20824937

IUPAC2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol
SMILESOCCN1CCN2c3cccc(Br)c3C[C@@H]2C1
InChIInChI=1S/C13H17BrN2O/c14-12-2-1-3-13-11(12)8-10-9-15(6-7-17)4-5-16(10)13/h1-3,10,17H,4-9H2/t10-/m1/s1
InChIKeyIOFNHQHJNOXPTO-SNVBAGLBSA-N
MW297.20 g/mol
LogP1.49
Rot. Bonds2

About 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol

2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol (PubChem CID 20824937) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol.

Molecular Properties

Compound Name2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol
PubChem CID20824937
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol
SMILESOCCN1CCN2c3cccc(Br)c3C[C@@H]2C1
InChIInChI=1S/C13H17BrN2O/c14-12-2-1-3-13-11(12)8-10-9-15(6-7-17)4-5-16(10)13/h1-3,10,17H,4-9H2/t10-/m1/s1
InChIKeyIOFNHQHJNOXPTO-SNVBAGLBSA-N
XLogP1.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol?
The IUPAC name of 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol (CID 20824937) is 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol.
What is the SMILES notation for 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol?
The canonical SMILES for 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol is OCCN1CCN2c3cccc(Br)c3C[C@@H]2C1.
What is the InChIKey of 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol?
The InChIKey is IOFNHQHJNOXPTO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-12-2-1-3-13-11(12)8-10-9-15(6-7-17)4-5-16(10)13/h1-3,10,17H,4-9H2/t10-/m1/s1.
What are the key properties of 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol?
2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol has a molecular weight of 297.20 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10aR)-9-bromo-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]ethanol is sourced from PubChem (CID 20824937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).