
 CHEMBL98956

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.0072    6.2690    1.8812 C   0  0  0  0  0
    3.2994    6.0077    1.1293 C   0  0  0  0  0
    3.5603    4.5286    0.9230 C   0  0  0  0  0
    2.8079    3.6398    1.3042 O   0  0  0  0  0
    4.7486    4.2863    0.2720 N   0  0  0  0  0
    5.1231    2.9511   -0.1190 C   0  0  0  0  0
    6.5912    2.9561   -0.3191 C   0  0  0  0  0
    7.3745    3.1164   -1.4401 C   0  0  0  0  0
    8.7413    3.0785   -1.0628 C   0  0  0  0  0
    8.7617    2.8814    0.3179 C   0  0  0  0  0
    7.4543    2.7976    0.7414 N   0  0  0  0  0
    9.9524    2.8020    1.0509 C   0  0  0  0  0
   11.1664    2.9308    0.3648 C   0  0  0  0  0
   11.1740    3.1242   -1.0157 C   0  0  0  0  0
    9.9727    3.1985   -1.7383 C   0  0  0  0  0
   12.2736    2.8486    1.1678 O   0  0  0  0  0
   13.5390    3.0045    0.5382 C   0  0  0  0  0
    6.7746    3.3856   -3.2010 Br  0  0  0  0  0
    1.8611    7.3442    2.0258 H   0  0  0  0  0
    2.0210    5.7901    2.8661 H   0  0  0  0  0
    1.1455    5.8775    1.3299 H   0  0  0  0  0
    4.1398    6.4332    1.6888 H   0  0  0  0  0
    3.2566    6.4938    0.1484 H   0  0  0  0  0
    5.2101    5.0564   -0.1948 H   0  0  0  0  0
    4.5819    2.6992   -1.0364 H   0  0  0  0  0
    4.8263    2.2349    0.6551 H   0  0  0  0  0
    7.1714    2.6661    1.7040 H   0  0  0  0  0
    9.9441    2.6497    2.1259 H   0  0  0  0  0
   12.1000    3.2235   -1.5723 H   0  0  0  0  0
    9.9984    3.3522   -2.8135 H   0  0  0  0  0
   14.3087    2.9308    1.3125 H   0  0  0  0  0
   13.6301    3.9913    0.0720 H   0  0  0  0  0
   13.7195    2.2048   -0.1878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98956

>  <PubChem CID>
11045144

>  <Formula>
C13H15BrN2O2

>  <Molecular Weight>
311.179000

>  <IUPAC Name>
N-[(3-bromo-6-methoxy-1H-indol-2-yl)methyl]propanamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(=O)NCC1=C(C2=C(N1)C=C(C=C2)OC)Br

>  <Isomeric SMILES>
CCC(=O)NCC1=C(C2=C(N1)C=C(C=C2)OC)Br

>  <InChI Std. ID>
InChI=1S/C13H15BrN2O2/c1-3-12(17)15-7-11-13(14)9-5-4-8(18-2)6-10(9)16-11/h4-6,16H,3,7H2,1-2H3,(H,15,17)

>  <InChI Key>
BNBJOVOLBQVUBD-UHFFFAOYSA-N

