
 119623-06-2

 29 30  0  0  0  0  0  0  0  0999 V2000
    5.2400    5.4795    3.4424 C   0  0  0  0  0
    4.6857    4.2399    2.7936 C   0  0  0  0  0
    3.6364    3.7230    3.1565 O   0  0  0  0  0
    5.4785    3.7483    1.7852 N   0  0  0  0  0
    5.1889    2.4783    1.1400 C   0  0  0  0  0
    5.7989    2.3820   -0.2619 C   0  0  0  0  0
    7.2979    2.4536   -0.2563 C   0  0  0  0  0
    8.0617    3.5912   -0.4389 C   0  0  0  0  0
    9.3817    3.2452   -0.3417 N   0  0  0  0  0
    9.5028    1.8955   -0.1088 C   0  0  0  0  0
    8.2115    1.3681   -0.0609 C   0  0  0  0  0
    8.0572   -0.0172    0.1545 C   0  0  0  0  0
    9.1980   -0.8112    0.3117 C   0  0  0  0  0
   10.4752   -0.2587    0.2672 C   0  0  0  0  0
   10.6513    1.1118    0.0560 C   0  0  0  0  0
    8.9990   -2.6735    0.5865 Br  0  0  0  0  0
    5.9244    5.1932    4.2439 H   0  0  0  0  0
    4.4187    6.0727    3.8543 H   0  0  0  0  0
    5.7711    6.0957    2.7095 H   0  0  0  0  0
    6.4380    4.0691    1.7454 H   0  0  0  0  0
    4.1021    2.3509    1.0762 H   0  0  0  0  0
    5.5770    1.6879    1.7933 H   0  0  0  0  0
    5.4014    3.1894   -0.8901 H   0  0  0  0  0
    5.4835    1.4400   -0.7267 H   0  0  0  0  0
    7.7743    4.6172   -0.6291 H   0  0  0  0  0
   10.1607    3.8826   -0.4345 H   0  0  0  0  0
    7.0661   -0.4583    0.1905 H   0  0  0  0  0
   11.3516   -0.8901    0.3934 H   0  0  0  0  0
   11.6457    1.5448    0.0180 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
M  END

>  <Chemical Name>
119623-06-2

>  <PubChem CID>
44281234

>  <Formula>
C12H13BrN2O

>  <Molecular Weight>
281.153000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(=O)NCCC1=CNC2=C1C=C(C=C2)Br

>  <Isomeric SMILES>
CC(=O)NCCC1=CNC2=C1C=C(C=C2)Br

>  <InChI Std. ID>
InChI=1S/C12H13BrN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)

>  <InChI Key>
GLPQMYRAWZFYFL-UHFFFAOYSA-N

