
 CHEMBL2380407

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4797   -0.3730    3.3397 C   0  0  0  0  0
    2.7439    0.0244    1.8962 C   0  0  0  0  0
    3.4466    1.3776    1.8084 C   0  0  0  0  0
    3.7443    1.7529    0.3579 C   0  0  0  0  0
    4.4527    3.0204    0.2548 N   0  0  0  0  0
    5.8226    3.1157    0.2102 C   0  0  0  0  0
    6.1724    4.4499    0.1103 C   0  0  0  0  0
    4.9433    5.1891    0.0987 C   0  0  0  0  0
    3.8842    4.2740    0.1808 C   0  0  0  0  0
    2.5466    4.7041    0.1806 C   0  0  0  0  0
    2.2736    6.0708    0.0846 C   0  0  0  0  0
    3.3100    6.9935   -0.0021 C   0  0  0  0  0
    4.6408    6.5665    0.0063 C   0  0  0  0  0
    1.5176    3.8039    0.2725 O   0  0  0  0  0
    7.5330    4.9914    0.0312 C   0  0  0  0  0
    7.7669    6.1743    0.2918 O   0  0  0  0  0
    8.6626    4.0861   -0.4352 C   0  0  0  0  0
    8.7668    4.0481   -1.9409 C   0  0  0  0  0
    9.4377    5.0732   -2.6239 C   0  0  0  0  0
    9.4963    5.0731   -4.0179 C   0  0  0  0  0
    8.8767    4.0564   -4.7329 C   0  0  0  0  0
    8.2029    3.0322   -4.0758 C   0  0  0  0  0
    8.1490    3.0292   -2.6798 C   0  0  0  0  0
    8.9464    4.1025   -6.0939 O   0  0  0  0  0
    1.9762   -1.3442    3.3799 H   0  0  0  0  0
    1.8408    0.3624    3.8392 H   0  0  0  0  0
    3.4158   -0.4532    3.9021 H   0  0  0  0  0
    1.7928    0.0631    1.3526 H   0  0  0  0  0
    3.3596   -0.7473    1.4197 H   0  0  0  0  0
    4.3832    1.3435    2.3794 H   0  0  0  0  0
    2.8240    2.1497    2.2765 H   0  0  0  0  0
    2.8350    1.8110   -0.2477 H   0  0  0  0  0
    4.3796    0.9898   -0.1092 H   0  0  0  0  0
    6.4283    2.2213    0.2670 H   0  0  0  0  0
    1.2502    6.4351    0.0762 H   0  0  0  0  0
    3.0905    8.0556   -0.0774 H   0  0  0  0  0
    5.4436    7.2974   -0.0623 H   0  0  0  0  0
    0.6810    4.2967    0.2475 H   0  0  0  0  0
    8.5543    3.0784   -0.0217 H   0  0  0  0  0
    9.6013    4.4662   -0.0114 H   0  0  0  0  0
    9.9077    5.8868   -2.0738 H   0  0  0  0  0
   10.0132    5.8712   -4.5433 H   0  0  0  0  0
    7.7114    2.2379   -4.6281 H   0  0  0  0  0
    7.6097    2.2305   -2.1766 H   0  0  0  0  0
    8.4326    3.3616   -6.4540 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 34  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 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2380407

>  <PubChem CID>
71680725

>  <Formula>
C20H21NO3

>  <Molecular Weight>
323.392000

>  <IUPAC Name>
1-(1-butyl-7-hydroxyindol-3-yl)-2-(4-hydroxyphenyl)ethanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H21NO3/c1-2-3-11-21-13-17(16-5-4-6-18(23)20(16)21)19(24)12-14-7-9-15(22)10-8-14/h4-10,13,22-23H,2-3,11-12H2,1H3

>  <InChI Key>
AMCFEUUHMFKSEP-UHFFFAOYSA-N

