
 2,4-dibromomelatonin

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.7761   -0.2434   -4.3936 C   0  0  0  0  0
    6.7194    0.6605   -3.8179 C   0  0  0  0  0
    5.9297    1.2783   -4.5236 O   0  0  0  0  0
    6.7134    0.7052   -2.4453 N   0  0  0  0  0
    5.7463    1.5014   -1.7142 C   0  0  0  0  0
    6.0206    1.5625   -0.2075 C   0  0  0  0  0
    7.3358    2.2112    0.1304 C   0  0  0  0  0
    7.5360    3.5702    0.2803 C   0  0  0  0  0
    8.8452    3.8073    0.5465 N   0  0  0  0  0
    9.5416    2.6253    0.5780 C   0  0  0  0  0
    8.6329    1.5840    0.3393 C   0  0  0  0  0
    9.1621    0.2592    0.3436 C   0  0  0  0  0
   10.5446    0.0349    0.5620 C   0  0  0  0  0
   11.3943    1.1168    0.7825 C   0  0  0  0  0
   10.9074    2.4242    0.7989 C   0  0  0  0  0
   10.9669   -1.2725    0.5368 O   0  0  0  0  0
   12.3461   -1.5360    0.7552 C   0  0  0  0  0
    8.0359   -1.2562    0.0540 Br  0  0  0  0  0
    6.2629    4.9293    0.1331 Br  0  0  0  0  0
    7.3245   -1.2032   -4.6569 H   0  0  0  0  0
    8.5894   -0.4109   -3.6815 H   0  0  0  0  0
    8.1991    0.2236   -5.2874 H   0  0  0  0  0
    7.3007    0.0607   -1.9296 H   0  0  0  0  0
    4.7603    1.0568   -1.8910 H   0  0  0  0  0
    5.7336    2.5058   -2.1524 H   0  0  0  0  0
    5.9562    0.5650    0.2322 H   0  0  0  0  0
    5.2063    2.1233    0.2685 H   0  0  0  0  0
    9.2460    4.7234    0.6873 H   0  0  0  0  0
   12.4585    0.9823    0.9497 H   0  0  0  0  0
   11.5801    3.2591    0.9745 H   0  0  0  0  0
   12.4883   -2.6202    0.7176 H   0  0  0  0  0
   12.6626   -1.1945    1.7458 H   0  0  0  0  0
   12.9607   -1.0923   -0.0344 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 28  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 18  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>
2,4-dibromomelatonin

>  <PubChem CID>
10691778

>  <Formula>
C13H14Br2N2O2

>  <Molecular Weight>
390.075000

>  <IUPAC Name>
N-[2-(2,4-dibromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=O)NCCC1=C(NC2=C1C(=C(C=C2)OC)Br)Br

>  <Isomeric SMILES>
CC(=O)NCCC1=C(NC2=C1C(=C(C=C2)OC)Br)Br

>  <InChI Std. ID>
InChI=1S/C13H14Br2N2O2/c1-7(18)16-6-5-8-11-9(17-13(8)15)3-4-10(19-2)12(11)14/h3-4,17H,5-6H2,1-2H3,(H,16,18)

>  <InChI Key>
YRGTYQWTBUFELP-UHFFFAOYSA-N

