1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole

C12H17N3 — CID 84586030

IUPAC1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESc1cnc(N2CCC3CCCCC32)cn1
InChIInChI=1S/C12H17N3/c1-2-4-11-10(3-1)5-8-15(11)12-9-13-6-7-14-12/h6-7,9-11H,1-5,8H2
InChIKeyNTCJMHYDLMQTOG-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.25
Rot. Bonds1

About 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole

1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 84586030) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID84586030
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESc1cnc(N2CCC3CCCCC32)cn1
InChIInChI=1S/C12H17N3/c1-2-4-11-10(3-1)5-8-15(11)12-9-13-6-7-14-12/h6-7,9-11H,1-5,8H2
InChIKeyNTCJMHYDLMQTOG-UHFFFAOYSA-N
XLogP2.25
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 84586030) is 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole is c1cnc(N2CCC3CCCCC32)cn1.
What is the InChIKey of 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is NTCJMHYDLMQTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-2-4-11-10(3-1)5-8-15(11)12-9-13-6-7-14-12/h6-7,9-11H,1-5,8H2.
What are the key properties of 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole?
1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 203.29 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 84586030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).