
 CHEMBL2380411

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.7588   -0.4315    3.3545 C   0  0  0  0  0
    2.9814    0.0018    1.9146 C   0  0  0  0  0
    3.6657    1.3663    1.8348 C   0  0  0  0  0
    3.9229    1.7673    0.3828 C   0  0  0  0  0
    4.6057    3.0487    0.2733 N   0  0  0  0  0
    5.9730    3.1619    0.1864 C   0  0  0  0  0
    6.3029    4.5004    0.0834 C   0  0  0  0  0
    5.0631    5.2218    0.0976 C   0  0  0  0  0
    4.0150    4.2966    0.2120 C   0  0  0  0  0
    2.6636    4.7029    0.2401 C   0  0  0  0  0
    2.3937    6.0779    0.1631 C   0  0  0  0  0
    3.4181    7.0104    0.0389 C   0  0  0  0  0
    4.7485    6.5954    0.0054 C   0  0  0  0  0
    1.6817    3.7579    0.3931 O   0  0  0  0  0
    0.4715    4.0328   -0.3059 C   0  0  0  0  0
    7.6512    5.0640   -0.0184 C   0  0  0  0  0
    7.8673    6.2526    0.2330 O   0  0  0  0  0
    8.7907    4.1846   -0.5068 C   0  0  0  0  0
    8.8872    4.1578   -2.0139 C   0  0  0  0  0
    8.6852    2.9701   -2.7270 C   0  0  0  0  0
    8.7697    2.9725   -4.1172 C   0  0  0  0  0
    9.0515    4.1389   -4.8187 C   0  0  0  0  0
    9.2554    5.3258   -4.1203 C   0  0  0  0  0
    9.1765    5.3349   -2.7251 C   0  0  0  0  0
    8.5749    1.8303   -4.7891 F   0  0  0  0  0
    2.2674   -1.4092    3.3841 H   0  0  0  0  0
    2.1239    0.2841    3.8870 H   0  0  0  0  0
    3.7094   -0.5140    3.8912 H   0  0  0  0  0
    2.0165    0.0397    1.3959 H   0  0  0  0  0
    3.5938   -0.7521    1.4058 H   0  0  0  0  0
    4.6162    1.3337    2.3822 H   0  0  0  0  0
    3.0450    2.1216    2.3312 H   0  0  0  0  0
    2.9995    1.8128   -0.2016 H   0  0  0  0  0
    4.5603    1.0205   -0.1076 H   0  0  0  0  0
    6.5916    2.2750    0.2216 H   0  0  0  0  0
    1.3748    6.4490    0.2165 H   0  0  0  0  0
    3.1855    8.0704   -0.0228 H   0  0  0  0  0
    5.5426    7.3331   -0.0871 H   0  0  0  0  0
   -0.1094    3.1056   -0.3430 H   0  0  0  0  0
    0.6616    4.3499   -1.3373 H   0  0  0  0  0
   -0.1275    4.7759    0.2294 H   0  0  0  0  0
    8.7002    3.1748   -0.0927 H   0  0  0  0  0
    9.7297    4.5803   -0.0976 H   0  0  0  0  0
    8.4595    2.0369   -2.2203 H   0  0  0  0  0
    9.1087    4.1152   -5.9021 H   0  0  0  0  0
    9.4725    6.2456   -4.6570 H   0  0  0  0  0
    9.3344    6.2731   -2.1933 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 16  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 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2380411

>  <PubChem CID>
71680728

>  <Formula>
C21H22FNO2

>  <Molecular Weight>
339.410000

>  <IUPAC Name>
1-(1-butyl-7-methoxyindol-3-yl)-2-(3-fluorophenyl)ethanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C21H22FNO2/c1-3-4-11-23-14-18(17-9-6-10-20(25-2)21(17)23)19(24)13-15-7-5-8-16(22)12-15/h5-10,12,14H,3-4,11,13H2,1-2H3

>  <InChI Key>
ASWNELXNNNZNCU-UHFFFAOYSA-N

