(4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole

C12H16N2 — CID 70695555

IUPAC(4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
SMILESC[C@H]1CNC[C@@H]2Cc3ccccc3N21
InChIInChI=1S/C12H16N2/c1-9-7-13-8-11-6-10-4-2-3-5-12(10)14(9)11/h2-5,9,11,13H,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyNITMFLAGDPNBNV-ONGXEEELSA-N
MW188.27 g/mol
LogP1.41
Rot. Bonds

About (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole

(4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole (PubChem CID 70695555) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole.

Molecular Properties

Compound Name(4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
PubChem CID70695555
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
SMILESC[C@H]1CNC[C@@H]2Cc3ccccc3N21
InChIInChI=1S/C12H16N2/c1-9-7-13-8-11-6-10-4-2-3-5-12(10)14(9)11/h2-5,9,11,13H,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyNITMFLAGDPNBNV-ONGXEEELSA-N
XLogP1.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The IUPAC name of (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole (CID 70695555) is (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole.
What is the SMILES notation for (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The canonical SMILES for (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole is C[C@H]1CNC[C@@H]2Cc3ccccc3N21.
What is the InChIKey of (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The InChIKey is NITMFLAGDPNBNV-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-7-13-8-11-6-10-4-2-3-5-12(10)14(9)11/h2-5,9,11,13H,6-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
(4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole has a molecular weight of 188.27 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10aS)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole is sourced from PubChem (CID 70695555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).