
 CHEMBL99502

 36 37  0  0  0  0  0  0  0  0999 V2000
   12.1094    1.7932    0.8360 C   0  0  0  0  0
   11.1287    2.8482    1.3144 C   0  0  0  0  0
    9.6935    2.5079    0.9594 C   0  0  0  0  0
    9.3629    1.5144    0.3245 O   0  0  0  0  0
    8.7921    3.4340    1.4413 N   0  0  0  0  0
    7.3784    3.3525    1.1249 C   0  0  0  0  0
    7.0212    4.0439   -0.1968 C   0  0  0  0  0
    7.2317    5.5274   -0.1313 C   0  0  0  0  0
    8.2803    6.3301   -0.5279 C   0  0  0  0  0
    7.9912    7.6848   -0.1965 C   0  0  0  0  0
    6.7200    7.6703    0.3881 C   0  0  0  0  0
    6.2799    6.3652    0.3977 N   0  0  0  0  0
    6.0785    8.8267    0.8459 C   0  0  0  0  0
    6.7499   10.0406    0.6992 C   0  0  0  0  0
    8.0175   10.0941    0.1229 C   0  0  0  0  0
    8.6640    8.9271   -0.3171 C   0  0  0  0  0
    9.9024    8.9541   -0.9111 O   0  0  0  0  0
   10.8251    9.8726   -0.3353 C   0  0  0  0  0
    9.8637    5.7423   -1.3593 Br  0  0  0  0  0
   13.1319    2.0728    1.1075 H   0  0  0  0  0
   12.0636    1.6771   -0.2516 H   0  0  0  0  0
   11.8895    0.8203    1.2872 H   0  0  0  0  0
   11.3815    3.8128    0.8617 H   0  0  0  0  0
   11.2035    2.9504    2.4028 H   0  0  0  0  0
    9.1481    4.3247    1.7677 H   0  0  0  0  0
    6.8390    3.8094    1.9619 H   0  0  0  0  0
    7.0873    2.2978    1.0737 H   0  0  0  0  0
    5.9671    3.8439   -0.4272 H   0  0  0  0  0
    7.6061    3.6159   -1.0190 H   0  0  0  0  0
    5.3801    6.0742    0.7549 H   0  0  0  0  0
    5.0883    8.7906    1.2892 H   0  0  0  0  0
    6.2719   10.9600    1.0300 H   0  0  0  0  0
    8.4867   11.0660    0.0037 H   0  0  0  0  0
   11.8309    9.5745   -0.6467 H   0  0  0  0  0
   10.7941    9.8527    0.7598 H   0  0  0  0  0
   10.6466   10.8840   -0.7128 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  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  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>
CHEMBL99502

>  <PubChem CID>
10903463

>  <Formula>
C14H17BrN2O2

>  <Molecular Weight>
325.206000

>  <IUPAC Name>
N-[2-(3-bromo-4-methoxy-1H-indol-2-yl)ethyl]propanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(=O)NCCC1=C(C2=C(N1)C=CC=C2OC)Br

>  <Isomeric SMILES>
CCC(=O)NCCC1=C(C2=C(N1)C=CC=C2OC)Br

>  <InChI Std. ID>
InChI=1S/C14H17BrN2O2/c1-3-12(18)16-8-7-10-14(15)13-9(17-10)5-4-6-11(13)19-2/h4-6,17H,3,7-8H2,1-2H3,(H,16,18)

>  <InChI Key>
ABRWEOGOQNKJGM-UHFFFAOYSA-N

