
 CHEMBL233308

 39 40  0  0  0  0  0  0  0  0999 V2000
    9.4063    0.2359   -5.2423 C   0  0  0  0  0
    8.8217    0.8124   -3.9630 C   0  0  0  0  0
    8.5779    2.3136   -4.0906 C   0  0  0  0  0
    7.9300    2.9083   -2.8556 C   0  0  0  0  0
    6.8723    3.5283   -2.9045 O   0  0  0  0  0
    8.6511    2.7327   -1.6967 N   0  0  0  0  0
    8.2600    3.3662   -0.4478 C   0  0  0  0  0
    8.7781    4.8038   -0.3190 C   0  0  0  0  0
   10.2776    4.8754   -0.2915 C   0  0  0  0  0
   11.0870    4.7568    0.8220 C   0  0  0  0  0
   12.3913    4.8551    0.4189 N   0  0  0  0  0
   12.4578    5.0268   -0.9445 C   0  0  0  0  0
   13.5570    5.1578   -1.8006 C   0  0  0  0  0
   13.3261    5.3218   -3.1716 C   0  0  0  0  0
   12.0263    5.3626   -3.6710 C   0  0  0  0  0
   10.9364    5.2421   -2.7977 C   0  0  0  0  0
   11.1460    5.0612   -1.4152 C   0  0  0  0  0
   11.6749    5.5061   -4.9868 O   0  0  0  0  0
   12.7310    5.6529   -5.9279 C   0  0  0  0  0
   15.3256    5.1043   -1.1357 Br  0  0  0  0  0
    9.5944   -0.8365   -5.1238 H   0  0  0  0  0
   10.3558    0.7208   -5.4933 H   0  0  0  0  0
    8.7188    0.3692   -6.0841 H   0  0  0  0  0
    9.5098    0.6039   -3.1365 H   0  0  0  0  0
    7.8816    0.3007   -3.7271 H   0  0  0  0  0
    7.9176    2.5121   -4.9430 H   0  0  0  0  0
    9.5179    2.8442   -4.2774 H   0  0  0  0  0
    9.6135    2.4279   -1.7726 H   0  0  0  0  0
    8.6513    2.7391    0.3604 H   0  0  0  0  0
    7.1669    3.3646   -0.3786 H   0  0  0  0  0
    8.3844    5.2400    0.6072 H   0  0  0  0  0
    8.3943    5.4186   -1.1417 H   0  0  0  0  0
   10.8446    4.6090    1.8667 H   0  0  0  0  0
   13.1991    4.8047    1.0255 H   0  0  0  0  0
   14.1832    5.4169   -3.8301 H   0  0  0  0  0
    9.9248    5.2869   -3.1938 H   0  0  0  0  0
   12.2816    5.7505   -6.9210 H   0  0  0  0  0
   13.3748    4.7675   -5.9401 H   0  0  0  0  0
   13.3091    6.5614   -5.7319 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  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233308

>  <PubChem CID>
16750569

>  <Formula>
C15H19BrN2O2

>  <Molecular Weight>
339.233000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C15H19BrN2O2/c1-3-4-14(19)17-6-5-10-9-18-15-12(10)7-11(20-2)8-13(15)16/h7-9,18H,3-6H2,1-2H3,(H,17,19)

>  <InChI Key>
KCLHMLKWRCORGB-UHFFFAOYSA-N

