
 CHEMBL2380423

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.5289   -0.4043    3.1858 C   0  0  0  0  0
    2.8062    0.0041    1.7478 C   0  0  0  0  0
    3.4959    1.3650    1.6769 C   0  0  0  0  0
    3.7913    1.7617    0.2315 C   0  0  0  0  0
    4.4880    3.0371    0.1466 N   0  0  0  0  0
    5.8557    3.1465    0.0756 C   0  0  0  0  0
    6.1929    4.4860    0.0114 C   0  0  0  0  0
    4.9572    5.2143    0.0520 C   0  0  0  0  0
    3.9076    4.2873    0.1238 C   0  0  0  0  0
    2.5664    4.7041    0.1631 C   0  0  0  0  0
    2.2792    6.0708    0.1236 C   0  0  0  0  0
    3.3057    7.0054    0.0516 C   0  0  0  0  0
    4.6403    6.5911    0.0164 C   0  0  0  0  0
    1.5473    3.7905    0.2390 O   0  0  0  0  0
    7.5470    5.0439   -0.0780 C   0  0  0  0  0
    7.7711    6.2288    0.1813 O   0  0  0  0  0
    8.6862    4.1502   -0.5473 C   0  0  0  0  0
    8.8273    4.1567   -2.0502 C   0  0  0  0  0
    9.5769    5.1587   -2.6822 C   0  0  0  0  0
    9.6780    5.1964   -4.0734 C   0  0  0  0  0
    9.0241    4.2400   -4.8466 C   0  0  0  0  0
    8.2699    3.2438   -4.2292 C   0  0  0  0  0
    8.1709    3.2011   -2.8378 C   0  0  0  0  0
    2.0380   -1.3824    3.2148 H   0  0  0  0  0
    1.8733    0.3199    3.6803 H   0  0  0  0  0
    3.4585   -0.4743    3.7602 H   0  0  0  0  0
    1.8613    0.0360    1.1933 H   0  0  0  0  0
    3.4358   -0.7579    1.2741 H   0  0  0  0  0
    4.4319    1.3331    2.2490 H   0  0  0  0  0
    2.8650    2.1246    2.1546 H   0  0  0  0  0
    2.8822    1.8217   -0.3739 H   0  0  0  0  0
    4.4332    1.0103   -0.2446 H   0  0  0  0  0
    6.4690    2.2556    0.0887 H   0  0  0  0  0
    1.2531    6.4247    0.1493 H   0  0  0  0  0
    3.0755    8.0672    0.0215 H   0  0  0  0  0
    5.4348    7.3317   -0.0413 H   0  0  0  0  0
    0.7058    4.2751    0.2387 H   0  0  0  0  0
    8.5706    3.1295   -0.1699 H   0  0  0  0  0
    9.6139    4.5154   -0.0879 H   0  0  0  0  0
   10.0772    5.9250   -2.0924 H   0  0  0  0  0
   10.2590    5.9791   -4.5530 H   0  0  0  0  0
    9.0960    4.2753   -5.9305 H   0  0  0  0  0
    7.7504    2.5038   -4.8339 H   0  0  0  0  0
    7.5686    2.4224   -2.3782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2380423

>  <PubChem CID>
71683088

>  <Formula>
C20H21NO2

>  <Molecular Weight>
307.393000

>  <IUPAC Name>
1-(1-butyl-7-hydroxyindol-3-yl)-2-phenylethanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCN1C=C(C2=C1C(=CC=C2)O)C(=O)CC3=CC=CC=C3

>  <Isomeric SMILES>
CCCCN1C=C(C2=C1C(=CC=C2)O)C(=O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H21NO2/c1-2-3-12-21-14-17(16-10-7-11-18(22)20(16)21)19(23)13-15-8-5-4-6-9-15/h4-11,14,22H,2-3,12-13H2,1H3

>  <InChI Key>
CITMZJKSLVAPBM-UHFFFAOYSA-N

