
 CHEMBL233729

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0945   -2.2104   -0.0203 C   0  0  0  0  0
    5.3503   -1.0250    0.5666 C   0  0  0  0  0
    6.1728    0.2482    0.5333 C   0  0  0  0  0
    7.3248    0.3067    0.1184 O   0  0  0  0  0
    5.4884    1.3405    1.0209 N   0  0  0  0  0
    6.1049    2.6523    1.1081 C   0  0  0  0  0
    6.2375    3.3379   -0.2556 C   0  0  0  0  0
    6.7926    4.7227   -0.1351 C   0  0  0  0  0
    6.0622    5.8890   -0.0178 C   0  0  0  0  0
    6.9377    6.9359    0.0790 N   0  0  0  0  0
    8.2350    6.4802    0.0307 C   0  0  0  0  0
    9.4483    7.1725    0.1053 C   0  0  0  0  0
   10.6333    6.4402    0.0196 C   0  0  0  0  0
   10.6105    5.0561   -0.1514 C   0  0  0  0  0
    9.3889    4.3715   -0.2049 C   0  0  0  0  0
    8.1768    5.0941   -0.1163 C   0  0  0  0  0
   11.8472    4.4708   -0.2302 O   0  0  0  0  0
   11.8912    3.1802   -0.8283 C   0  0  0  0  0
    9.4981    9.0489    0.3124 Br  0  0  0  0  0
    5.4776   -3.1124    0.0338 H   0  0  0  0  0
    7.0255   -2.3993    0.5237 H   0  0  0  0  0
    6.3495   -2.0320   -1.0697 H   0  0  0  0  0
    5.0872   -1.2372    1.6093 H   0  0  0  0  0
    4.4243   -0.8588    0.0045 H   0  0  0  0  0
    4.5409    1.2257    1.3541 H   0  0  0  0  0
    7.0878    2.5407    1.5793 H   0  0  0  0  0
    5.4796    3.2511    1.7799 H   0  0  0  0  0
    5.2541    3.3795   -0.7420 H   0  0  0  0  0
    6.8753    2.7437   -0.9211 H   0  0  0  0  0
    4.9945    6.0625    0.0048 H   0  0  0  0  0
    6.6828    7.9097    0.1749 H   0  0  0  0  0
   11.5927    6.9492    0.0740 H   0  0  0  0  0
    9.3432    3.2922   -0.3050 H   0  0  0  0  0
   12.9439    2.9141   -0.9676 H   0  0  0  0  0
   11.4155    3.1836   -1.8155 H   0  0  0  0  0
   11.4420    2.4262   -0.1746 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 17 18  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233729

>  <PubChem CID>
44429448

>  <Formula>
C14H17BrN2O2

>  <Molecular Weight>
325.206000

>  <IUPAC Name>
N-[2-(7-bromo-5-methoxy-1H-indol-3-yl)ethyl]propanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(=O)NCCC1=CNC2=C(C=C(C=C12)OC)Br

>  <Isomeric SMILES>
CCC(=O)NCCC1=CNC2=C(C=C(C=C12)OC)Br

>  <InChI Std. ID>
InChI=1S/C14H17BrN2O2/c1-3-13(18)16-5-4-9-8-17-14-11(9)6-10(19-2)7-12(14)15/h6-8,17H,3-5H2,1-2H3,(H,16,18)

>  <InChI Key>
TVGPVUBYTUTCAE-UHFFFAOYSA-N

