
 CHEMBL113441

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.4824   -1.1402    0.3908 C   0  0  0  0  0
    3.6153   -0.0240    0.2358 O   0  0  0  0  0
    4.1753    1.2196    0.3617 C   0  0  0  0  0
    3.2706    2.2774    0.1980 C   0  0  0  0  0
    3.7106    3.6121    0.3181 C   0  0  0  0  0
    5.0572    3.8416    0.5927 C   0  0  0  0  0
    5.9831    2.8047    0.7492 C   0  0  0  0  0
    5.5167    1.4883    0.6300 C   0  0  0  0  0
    5.2316    5.2041    0.6549 N   0  0  0  0  0
    4.0410    5.8437    0.4369 C   0  0  0  0  0
    3.0670    4.8879    0.2188 C   0  0  0  0  0
    1.6167    5.1426   -0.0696 C   0  0  0  0  0
    0.7857    5.3585    1.1992 C   0  0  0  0  0
    0.7421    4.1883    2.0580 N   0  0  0  0  0
   -0.1239    3.1423    1.8171 C   0  0  0  0  0
   -0.9594    3.1576    0.9167 O   0  0  0  0  0
    0.0369    1.9646    2.7578 C   0  0  0  0  0
   -1.1332    2.3271    4.4837 I   0  0  0  0  0
    3.8841   -2.0480    0.2663 H   0  0  0  0  0
    4.9180   -1.1646    1.3952 H   0  0  0  0  0
    5.2610   -1.1462   -0.3791 H   0  0  0  0  0
    2.2299    2.0642   -0.0289 H   0  0  0  0  0
    7.0298    3.0047    0.9536 H   0  0  0  0  0
    6.2415    0.6893    0.7507 H   0  0  0  0  0
    6.1151    5.6613    0.8319 H   0  0  0  0  0
    3.9886    6.9246    0.4475 H   0  0  0  0  0
    1.2047    4.3111   -0.6536 H   0  0  0  0  0
    1.5344    6.0359   -0.7014 H   0  0  0  0  0
   -0.2401    5.6242    0.9204 H   0  0  0  0  0
    1.1952    6.1785    1.7992 H   0  0  0  0  0
    1.5162    4.0515    2.6968 H   0  0  0  0  0
    1.0943    1.8330    3.0100 H   0  0  0  0  0
   -0.2851    1.0577    2.2357 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  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL113441

>  <PubChem CID>
9975634

>  <Formula>
C13H15IN2O2

>  <Molecular Weight>
358.179000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC=C2CCNC(=O)CI

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC=C2CCNC(=O)CI

>  <InChI Std. ID>
InChI=1S/C13H15IN2O2/c1-18-10-2-3-12-11(6-10)9(8-16-12)4-5-15-13(17)7-14/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)

>  <InChI Key>
BCFPPJOYYKSYLA-UHFFFAOYSA-N

