
 CHEMBL2380418

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.7339   -0.5363    3.2551 C   0  0  0  0  0
    3.0104   -0.0835    1.8305 C   0  0  0  0  0
    3.6685    1.2955    1.7944 C   0  0  0  0  0
    3.9658    1.7224    0.3584 C   0  0  0  0  0
    4.6470    3.0075    0.2890 N   0  0  0  0  0
    6.0157    3.1235    0.2483 C   0  0  0  0  0
    6.3461    4.4600    0.1365 C   0  0  0  0  0
    5.1061    5.1809    0.1197 C   0  0  0  0  0
    4.0566    4.2544    0.2143 C   0  0  0  0  0
    2.7024    4.6571    0.2127 C   0  0  0  0  0
    2.4347    6.0315    0.1189 C   0  0  0  0  0
    3.4608    6.9651    0.0137 C   0  0  0  0  0
    4.7924    6.5528    0.0134 C   0  0  0  0  0
    1.7274    3.7030    0.3466 O   0  0  0  0  0
    0.4691    4.0180   -0.2403 C   0  0  0  0  0
    7.6982    5.0224    0.0484 C   0  0  0  0  0
    7.9138    6.2131    0.2820 O   0  0  0  0  0
    8.8422    4.1277   -0.4033 C   0  0  0  0  0
    8.9679    4.0945   -1.9084 C   0  0  0  0  0
    9.6207    5.1401   -2.5812 C   0  0  0  0  0
    9.7034    5.1405   -3.9740 C   0  0  0  0  0
    9.1281    4.1015   -4.6942 C   0  0  0  0  0
    8.4719    3.0609   -4.0481 C   0  0  0  0  0
    8.3902    3.0561   -2.6547 C   0  0  0  0  0
    9.2015    4.1051   -6.0317 F   0  0  0  0  0
    2.2669   -1.5264    3.2536 H   0  0  0  0  0
    2.0574    0.1578    3.7635 H   0  0  0  0  0
    3.6610   -0.6000    3.8337 H   0  0  0  0  0
    2.0687   -0.0608    1.2700 H   0  0  0  0  0
    3.6608   -0.8188    1.3421 H   0  0  0  0  0
    4.6002    1.2731    2.3739 H   0  0  0  0  0
    3.0162    2.0316    2.2796 H   0  0  0  0  0
    3.0599    1.7733   -0.2523 H   0  0  0  0  0
    4.6204    0.9867   -0.1259 H   0  0  0  0  0
    6.6341    2.2377    0.3087 H   0  0  0  0  0
    1.4161    6.4061    0.1416 H   0  0  0  0  0
    3.2279    8.0243   -0.0606 H   0  0  0  0  0
    5.5870    7.2912   -0.0653 H   0  0  0  0  0
   -0.1269    3.1006   -0.2612 H   0  0  0  0  0
    0.5825    4.3670   -1.2725 H   0  0  0  0  0
   -0.0736    4.7495    0.3665 H   0  0  0  0  0
    8.7390    3.1179    0.0062 H   0  0  0  0  0
    9.7713    4.5163    0.0336 H   0  0  0  0  0
   10.0563    5.9669   -2.0221 H   0  0  0  0  0
   10.2035    5.9477   -4.4993 H   0  0  0  0  0
    8.0227    2.2653   -4.6335 H   0  0  0  0  0
    7.8644    2.2428   -2.1603 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 45  1  0  0  0
 22 23  1  0  0  0
 22 25  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>
CHEMBL2380418

>  <PubChem CID>
71656931

>  <Formula>
C21H22FNO2

>  <Molecular Weight>
339.410000

>  <IUPAC Name>
1-(1-butyl-7-methoxyindol-3-yl)-2-(4-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=C(C=C3)F

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

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

>  <InChI Key>
AVGNUYHZHKVVFB-UHFFFAOYSA-N

