
 SMR000046229

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.0395   -0.1520    3.0395 C   0  0  0  0  0
    3.3410    0.2044    1.5922 C   0  0  0  0  0
    3.8945    1.6222    1.4747 C   0  0  0  0  0
    4.2150    1.9848    0.0230 C   0  0  0  0  0
    4.7632    3.3193   -0.0765 N   0  0  0  0  0
    4.0060    4.4938   -0.1605 C   0  0  0  0  0
    4.8468    5.6042   -0.0482 C   0  0  0  0  0
    4.3409    6.8938   -0.1216 C   0  0  0  0  0
    2.9640    7.0466   -0.2896 C   0  0  0  0  0
    2.1157    5.9307   -0.3806 C   0  0  0  0  0
    2.6384    4.6347   -0.3156 C   0  0  0  0  0
    2.2247    8.7845   -0.3946 Br  0  0  0  0  0
    6.2671    5.1529    0.1442 C   0  0  0  0  0
    6.1172    3.6074    0.1344 C   0  0  0  0  0
    7.0019    2.7999    0.3844 O   0  0  0  0  0
    6.8166    5.5460    1.4280 N   0  0  0  0  0
    7.4814    6.7283    1.6050 C   0  0  0  0  0
    7.5954    7.5803    0.7296 O   0  0  0  0  0
    8.0202    6.9203    2.9957 C   0  0  0  0  0
    2.6424   -1.1696    3.1052 H   0  0  0  0  0
    2.2975    0.5311    3.4653 H   0  0  0  0  0
    3.9450   -0.1003    3.6528 H   0  0  0  0  0
    2.4240    0.1125    0.9990 H   0  0  0  0  0
    4.0643   -0.5132    1.1882 H   0  0  0  0  0
    4.8014    1.7145    2.0859 H   0  0  0  0  0
    3.1697    2.3365    1.8844 H   0  0  0  0  0
    3.3289    1.9007   -0.6149 H   0  0  0  0  0
    4.9624    1.2838   -0.3678 H   0  0  0  0  0
    5.0019    7.7532   -0.0488 H   0  0  0  0  0
    1.0439    6.0674   -0.5060 H   0  0  0  0  0
    1.9758    3.7801   -0.3901 H   0  0  0  0  0
    6.9052    5.4683   -0.6877 H   0  0  0  0  0
    6.8346    4.8484    2.1617 H   0  0  0  0  0
    8.3028    5.9621    3.4413 H   0  0  0  0  0
    7.2560    7.3974    3.6149 H   0  0  0  0  0
    8.9106    7.5536    2.9567 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  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
SMR000046229

>  <PubChem CID>
665257

>  <Formula>
C14H17BrN2O2

>  <Molecular Weight>
325.206000

>  <IUPAC Name>
N-(5-bromo-1-butyl-2-oxo-3H-indol-3-yl)acetamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCN1C2=C(C=C(C=C2)Br)C(C1=O)NC(=O)C

>  <Isomeric SMILES>
CCCCN1C2=C(C=C(C=C2)Br)C(C1=O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C14H17BrN2O2/c1-3-4-7-17-12-6-5-10(15)8-11(12)13(14(17)19)16-9(2)18/h5-6,8,13H,3-4,7H2,1-2H3,(H,16,18)

>  <InChI Key>
CXCGQPLUFMSASL-UHFFFAOYSA-N

