
 3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1h-indole

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.7227    1.1556   -0.3712 C   0  0  0  0  0
   -0.8144    1.2879   -0.2336 C   0  0  0  0  0
   -1.5019    0.1071   -0.7694 N   0  0  0  0  0
   -0.9574   -1.1982   -0.3715 C   0  0  0  0  0
    0.5798   -1.2259   -0.5159 C   0  0  0  0  0
    1.3033   -0.1093    0.1388 N   0  0  0  0  0
    1.2269   -0.1542    1.6094 C   0  0  0  0  0
    1.8993   -1.3805    2.1507 C   0  0  0  0  0
    3.2212   -1.7492    1.9736 C   0  0  0  0  0
    3.4292   -2.9385    2.6147 N   0  0  0  0  0
    2.2726   -3.3577    3.2291 C   0  0  0  0  0
    2.0215   -4.5050    3.9916 C   0  0  0  0  0
    0.7314   -4.6757    4.5020 C   0  0  0  0  0
   -0.2657   -3.7352    4.2584 C   0  0  0  0  0
    0.0018   -2.5954    3.4919 C   0  0  0  0  0
    1.2952   -2.3979    2.9629 C   0  0  0  0  0
   -2.8947    0.1748   -0.7144 C   0  0  0  0  0
   -3.6046   -0.9607   -0.8455 N   0  0  0  0  0
   -4.9477   -0.8738   -0.8208 C   0  0  0  0  0
   -5.6264    0.3050   -0.6630 C   0  0  0  0  0
   -4.8320    1.4132   -0.5320 C   0  0  0  0  0
   -3.4862    1.3729   -0.5555 N   0  0  0  0  0
    0.9830    1.2365   -1.4353 H   0  0  0  0  0
    1.2077    2.0125    0.1126 H   0  0  0  0  0
   -1.1136    2.1900   -0.7827 H   0  0  0  0  0
   -1.0766    1.4357    0.8220 H   0  0  0  0  0
   -1.2367   -1.4266    0.6646 H   0  0  0  0  0
   -1.3557   -1.9964   -1.0103 H   0  0  0  0  0
    0.9603   -2.1962   -0.1769 H   0  0  0  0  0
    0.8239   -1.1901   -1.5868 H   0  0  0  0  0
    0.1961   -0.0942    1.9735 H   0  0  0  0  0
    1.7556    0.7145    2.0240 H   0  0  0  0  0
    4.0185   -1.2661    1.4246 H   0  0  0  0  0
    4.3041   -3.4431    2.6352 H   0  0  0  0  0
    2.7963   -5.2398    4.1831 H   0  0  0  0  0
    0.5045   -5.5565    5.0982 H   0  0  0  0  0
   -1.2625   -3.8858    4.6651 H   0  0  0  0  0
   -0.7874   -1.8724    3.3097 H   0  0  0  0  0
   -5.4733   -1.8168   -0.9395 H   0  0  0  0  0
   -6.7047    0.3565   -0.6462 H   0  0  0  0  0
   -5.2619    2.4013   -0.4023 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1h-indole

>  <PubChem CID>
401019

>  <Formula>
C17H19N5

>  <Molecular Weight>
293.374000

>  <IUPAC Name>
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-indole

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CNC3=CC=CC=C32)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CNC3=CC=CC=C32)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C17H19N5/c1-2-5-16-15(4-1)14(12-20-16)13-21-8-10-22(11-9-21)17-18-6-3-7-19-17/h1-7,12,20H,8-11,13H2

>  <InChI Key>
GKKBEFXMNBECNL-UHFFFAOYSA-N

