
 beta-methylmelatonin

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.9256   -0.4855    1.4256 C   0  0  0  0  0
    2.6917   -0.0415    0.1768 C   0  0  0  0  0
    1.8575   -0.3086   -1.0901 C   0  0  0  0  0
    2.6013   -0.0418   -2.3110 N   0  0  0  0  0
    2.1738   -0.5290   -3.5233 C   0  0  0  0  0
    1.2293   -1.3004   -3.6541 O   0  0  0  0  0
    2.9767   -0.0453   -4.7016 C   0  0  0  0  0
    3.1245    1.4043    0.2756 C   0  0  0  0  0
    2.3079    2.5067    0.4502 C   0  0  0  0  0
    3.0906    3.6292    0.4674 N   0  0  0  0  0
    4.4114    3.2887    0.2971 C   0  0  0  0  0
    4.4670    1.9009    0.1808 C   0  0  0  0  0
    5.7293    1.2977    0.0003 C   0  0  0  0  0
    6.8878    2.0853   -0.0474 C   0  0  0  0  0
    6.7912    3.4711    0.0641 C   0  0  0  0  0
    5.5507    4.0986    0.2393 C   0  0  0  0  0
    8.0462    1.3736   -0.2141 O   0  0  0  0  0
    9.2656    2.0965   -0.1030 C   0  0  0  0  0
    2.5213   -0.3165    2.3299 H   0  0  0  0  0
    1.6889   -1.5538    1.3753 H   0  0  0  0  0
    0.9835    0.0623    1.5392 H   0  0  0  0  0
    3.5925   -0.6662    0.1165 H   0  0  0  0  0
    0.9584    0.3193   -1.1161 H   0  0  0  0  0
    1.5262   -1.3536   -1.1110 H   0  0  0  0  0
    3.2166    0.7639   -2.3085 H   0  0  0  0  0
    3.7701    0.6443   -4.3999 H   0  0  0  0  0
    2.3112    0.4731   -5.3972 H   0  0  0  0  0
    3.4343   -0.9052   -5.1982 H   0  0  0  0  0
    1.2345    2.5867    0.5638 H   0  0  0  0  0
    2.7523    4.5738    0.5855 H   0  0  0  0  0
    5.8138    0.2187   -0.0917 H   0  0  0  0  0
    7.6707    4.1054    0.0170 H   0  0  0  0  0
    5.4845    5.1782    0.3288 H   0  0  0  0  0
   10.0877    1.3767   -0.1660 H   0  0  0  0  0
    9.3418    2.6033    0.8651 H   0  0  0  0  0
    9.3778    2.8045   -0.9306 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
beta-methylmelatonin

>  <PubChem CID>
11630146

>  <Formula>
C14H18N2O2

>  <Molecular Weight>
246.310000

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

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(CNC(=O)C)C1=CNC2=C1C=C(C=C2)OC

>  <Isomeric SMILES>
CC(CNC(=O)C)C1=CNC2=C1C=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C14H18N2O2/c1-9(7-15-10(2)17)13-8-16-14-5-4-11(18-3)6-12(13)14/h4-6,8-9,16H,7H2,1-3H3,(H,15,17)

>  <InChI Key>
CKJPQNIMWAHOBV-UHFFFAOYSA-N

