
 CHEMBL394406

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.4825    9.3858   -3.8764 C   0  0  0  0  0
    6.0537    8.0427   -3.3079 C   0  0  0  0  0
    6.4437    7.9034   -1.8388 C   0  0  0  0  0
    6.0355    6.5560   -1.2695 C   0  0  0  0  0
    5.1528    5.8564   -1.7505 O   0  0  0  0  0
    6.7201    6.2250   -0.1204 N   0  0  0  0  0
    6.4906    4.9685    0.5715 C   0  0  0  0  0
    7.2340    3.7829   -0.0503 C   0  0  0  0  0
    8.7289    3.9155    0.0080 C   0  0  0  0  0
    9.5099    3.9327    1.1428 C   0  0  0  0  0
   10.8266    4.0498    0.7720 N   0  0  0  0  0
   10.9366    4.1148   -0.6060 C   0  0  0  0  0
   12.0262    4.2361   -1.4957 C   0  0  0  0  0
   11.7732    4.2554   -2.8748 C   0  0  0  0  0
   10.4815    4.1593   -3.3797 C   0  0  0  0  0
    9.4070    4.0455   -2.4989 C   0  0  0  0  0
    9.6245    4.0239   -1.1018 C   0  0  0  0  0
   10.3899    4.1899   -4.7455 O   0  0  0  0  0
    9.0833    4.0780   -5.2999 C   0  0  0  0  0
   13.8329    4.3806   -0.9439 Br  0  0  0  0  0
   11.9058    4.0781    1.7359 C   0  0  0  0  0
    6.2116    9.4532   -4.9347 H   0  0  0  0  0
    7.5659    9.5198   -3.7946 H   0  0  0  0  0
    5.9930   10.2100   -3.3475 H   0  0  0  0  0
    6.5188    7.2381   -3.8900 H   0  0  0  0  0
    4.9691    7.9319   -3.4250 H   0  0  0  0  0
    5.9488    8.6792   -1.2424 H   0  0  0  0  0
    7.5262    8.0305   -1.7293 H   0  0  0  0  0
    7.5710    6.7270    0.0993 H   0  0  0  0  0
    5.4144    4.7619    0.5643 H   0  0  0  0  0
    6.7956    5.1197    1.6122 H   0  0  0  0  0
    6.9070    3.6489   -1.0876 H   0  0  0  0  0
    6.9489    2.8669    0.4823 H   0  0  0  0  0
    9.2308    3.8620    2.1868 H   0  0  0  0  0
   12.6006    4.3451   -3.5763 H   0  0  0  0  0
    8.3870    3.9671   -2.8566 H   0  0  0  0  0
    9.1754    4.1298   -6.3888 H   0  0  0  0  0
    8.4459    4.9091   -4.9804 H   0  0  0  0  0
    8.6307    3.1125   -5.0490 H   0  0  0  0  0
   12.5713    3.2339    1.5429 H   0  0  0  0  0
   11.4970    3.9811    2.7458 H   0  0  0  0  0
   12.4229    5.0366    1.6540 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 17  1  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
 21 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394406

>  <PubChem CID>
44429451

>  <Formula>
C16H21BrN2O2

>  <Molecular Weight>
353.260000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC(=O)NCCC1=CN(C2=C(C=C(C=C12)OC)Br)C

>  <Isomeric SMILES>
CCCC(=O)NCCC1=CN(C2=C(C=C(C=C12)OC)Br)C

>  <InChI Std. ID>
InChI=1S/C16H21BrN2O2/c1-4-5-15(20)18-7-6-11-10-19(2)16-13(11)8-12(21-3)9-14(16)17/h8-10H,4-7H2,1-3H3,(H,18,20)

>  <InChI Key>
YBEOAQXDVQZIRF-UHFFFAOYSA-N

