
 CHEMBL52912

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5713   -1.1905    2.2934 C   0  0  0  0  0
    3.7087   -0.5919    0.9615 N   0  0  0  0  0
    2.4565   -0.7519    0.2199 C   0  0  0  0  0
    4.0990    0.8282    1.0954 C   0  0  0  0  0
    4.3895    1.5328   -0.2421 C   0  0  0  0  0
    4.8928    2.9312   -0.0440 C   0  0  0  0  0
    4.1202    4.0715    0.0631 C   0  0  0  0  0
    4.9545    5.1417    0.2409 N   0  0  0  0  0
    6.2653    4.7266    0.2510 C   0  0  0  0  0
    6.2585    3.3438    0.0753 C   0  0  0  0  0
    7.4931    2.6629    0.0574 C   0  0  0  0  0
    8.6958    3.3775    0.2122 C   0  0  0  0  0
    8.6546    4.7669    0.3865 C   0  0  0  0  0
    7.4427    5.4648    0.4068 C   0  0  0  0  0
   10.0113    2.6421    0.2302 C   0  0  0  0  0
   10.3323    2.1731    1.5657 N   0  0  0  0  0
   10.0295    0.9480    2.0937 C   0  0  0  0  0
   10.5634    0.9681    3.3611 C   0  0  0  0  0
   11.1955    2.1600    3.6056 N   0  0  0  0  0
   11.0377    2.8662    2.5081 C   0  0  0  0  0
    4.5155   -1.1269    2.8455 H   0  0  0  0  0
    3.3284   -2.2561    2.2140 H   0  0  0  0  0
    2.7895   -0.7022    2.8871 H   0  0  0  0  0
    2.1533   -1.8050    0.1968 H   0  0  0  0  0
    2.5781   -0.4545   -0.8263 H   0  0  0  0  0
    1.6382   -0.1697    0.6581 H   0  0  0  0  0
    5.0124    0.8783    1.7041 H   0  0  0  0  0
    3.3288    1.3867    1.6452 H   0  0  0  0  0
    3.4817    1.5798   -0.8552 H   0  0  0  0  0
    5.1255    0.9551   -0.8149 H   0  0  0  0  0
    3.0475    4.2099    0.0308 H   0  0  0  0  0
    4.6568    6.1006    0.3536 H   0  0  0  0  0
    7.5042    1.5830   -0.0661 H   0  0  0  0  0
    9.5772    5.3298    0.5183 H   0  0  0  0  0
    7.4237    6.5408    0.5478 H   0  0  0  0  0
   10.8307    3.2860   -0.1105 H   0  0  0  0  0
    9.9858    1.7743   -0.4396 H   0  0  0  0  0
    9.4720    0.1966    1.5530 H   0  0  0  0  0
   10.5284    0.1868    4.1091 H   0  0  0  0  0
   11.4076    3.8701    2.3484 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  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 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52912

>  <PubChem CID>
10400849

>  <Formula>
C16H20N4

>  <Molecular Weight>
268.364000

>  <IUPAC Name>
2-[5-(imidazol-1-ylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=CN=C3

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=CN=C3

>  <InChI Std. ID>
InChI=1S/C16H20N4/c1-19(2)7-5-14-10-18-16-4-3-13(9-15(14)16)11-20-8-6-17-12-20/h3-4,6,8-10,12,18H,5,7,11H2,1-2H3

>  <InChI Key>
GXDRKMVYBOOCOD-UHFFFAOYSA-N

