
 CHEMBL3359523

 56 59  0  0  0  0  0  0  0  0999 V2000
   10.7315    5.1459    5.5042 C   0  0  0  0  0
   11.3995    3.8084    5.1984 C   0  0  0  0  0
   12.2147    3.3330    6.3958 C   0  0  0  0  0
   10.3917    2.8105    4.9484 O   0  0  0  0  0
   10.0252    2.7037    3.6343 C   0  0  0  0  0
    8.6799    2.8594    3.2864 C   0  0  0  0  0
    8.3133    2.7221    1.9311 C   0  0  0  0  0
    9.2602    2.4063    0.9460 C   0  0  0  0  0
   10.5919    2.2171    1.3294 C   0  0  0  0  0
   10.9693    2.3540    2.6647 C   0  0  0  0  0
    8.8556    2.2968   -0.5071 C   0  0  0  0  0
    8.8812    3.5695   -1.1630 O   0  0  0  0  0
   10.1260    4.0348   -1.4982 C   0  0  0  0  0
   10.3803    5.3742   -1.1823 C   0  0  0  0  0
   11.6380    5.9387   -1.4853 C   0  0  0  0  0
   12.5953    5.1245   -2.1142 C   0  0  0  0  0
   12.3417    3.7960   -2.4709 C   0  0  0  0  0
   11.0816    3.2696   -2.1644 C   0  0  0  0  0
   13.6897    5.9083   -2.2737 N   0  0  0  0  0
   15.0042    5.7013   -2.8518 C   0  0  0  0  0
   15.7768    6.9205   -2.3250 C   0  0  0  0  0
   14.7001    8.0165   -2.0490 C   0  0  0  0  0
   13.4949    7.1767   -1.8081 C   0  0  0  0  0
   12.2215    7.2401   -1.3081 C   0  0  0  0  0
   11.4406    8.5821   -0.6235 Cl  0  0  0  0  0
   15.0712    8.9308   -0.8919 C   0  0  0  0  0
   16.2554    9.7759   -1.2580 C   0  0  0  0  0
   17.4262    9.4590   -1.1489 O   0  0  0  0  0
   15.9083   10.9570   -1.8025 O   0  0  0  0  0
    7.6018    3.1166    4.3087 C   0  0  0  0  0
    6.6050    3.9153    3.8174 F   0  0  0  0  0
    6.9776    1.9658    4.6973 F   0  0  0  0  0
    8.0097    3.7288    5.4546 F   0  0  0  0  0
   10.1411    5.4889    4.6477 H   0  0  0  0  0
   11.4744    5.9150    5.7385 H   0  0  0  0  0
   10.0413    5.0576    6.3503 H   0  0  0  0  0
   12.0837    3.9365    4.3519 H   0  0  0  0  0
   11.5761    3.1837    7.2736 H   0  0  0  0  0
   13.0010    4.0502    6.6519 H   0  0  0  0  0
   12.6826    2.3668    6.1777 H   0  0  0  0  0
    7.2703    2.8611    1.6441 H   0  0  0  0  0
   11.3492    1.9663    0.5896 H   0  0  0  0  0
   12.0049    2.1736    2.9401 H   0  0  0  0  0
    7.8196    1.9386   -0.5577 H   0  0  0  0  0
    9.4430    1.5328   -1.0285 H   0  0  0  0  0
    9.6154    5.9711   -0.6931 H   0  0  0  0  0
   13.0858    3.1931   -2.9815 H   0  0  0  0  0
   10.8635    2.2522   -2.4740 H   0  0  0  0  0
   15.4162    4.7526   -2.5002 H   0  0  0  0  0
   14.8953    5.7133   -3.9397 H   0  0  0  0  0
   16.2853    6.6421   -1.3918 H   0  0  0  0  0
   16.5443    7.2575   -3.0288 H   0  0  0  0  0
   14.5458    8.6012   -2.9648 H   0  0  0  0  0
   15.3136    8.3691    0.0200 H   0  0  0  0  0
   14.2437    9.5970   -0.6218 H   0  0  0  0  0
   16.7588   11.3973   -2.0024 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 56  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3359523

>  <PubChem CID>
53362086

>  <Formula>
C24H23ClF3NO4

>  <Molecular Weight>
481.896000

>  <IUPAC Name>
2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)COC2=CC3=C(C=C2)N4CCC(C4=C3Cl)CC(=O)O)C(F)(F)F

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)COC2=CC3=C(C=C2)N4CC[C@@H](C4=C3Cl)CC(=O)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H23ClF3NO4/c1-13(2)33-20-6-3-14(9-18(20)24(26,27)28)12-32-16-4-5-19-17(11-16)22(25)23-15(10-21(30)31)7-8-29(19)23/h3-6,9,11,13,15H,7-8,10,12H2,1-2H3,(H,30,31)/t15-/m1/s1

>  <InChI Key>
RLGFHVZCVPTTLP-OAHLLOKOSA-N

