
 CHEMBL362541

 54 56  0  0  0  0  0  0  0  0999 V2000
   10.3465   13.9592   -0.7559 C   0  0  0  0  0
   10.1161   12.5225   -0.3171 C   0  0  0  0  0
   10.4703   11.5313   -1.4237 C   0  0  0  0  0
   10.1186   10.1007   -1.0224 C   0  0  0  0  0
   10.5332    9.2223   -2.0732 O   0  0  0  0  0
   10.3695    7.8870   -1.8199 C   0  0  0  0  0
   11.2586    7.0321   -2.4784 C   0  0  0  0  0
   11.1868    5.6466   -2.2941 C   0  0  0  0  0
   10.2280    5.1146   -1.4285 C   0  0  0  0  0
    9.2985    5.9653   -0.8171 C   0  0  0  0  0
    9.3695    7.3465   -1.0114 C   0  0  0  0  0
   10.1013    3.6580   -1.1924 C   0  0  0  0  0
    8.9480    3.2232   -1.1845 O   0  0  0  0  0
   11.1635    2.7326   -0.9767 N   0  0  0  0  0
   12.4777    3.0018   -0.5661 C   0  0  0  0  0
   13.2217    1.8315   -0.6655 C   0  0  0  0  0
   12.3053    0.7723   -0.9222 C   0  0  0  0  0
   11.0433    1.3384   -1.1035 C   0  0  0  0  0
    9.9319    0.5249   -1.4040 C   0  0  0  0  0
   10.1047   -0.8608   -1.4775 C   0  0  0  0  0
   11.3453   -1.4439   -1.2580 C   0  0  0  0  0
   12.4548   -0.6339   -1.0052 C   0  0  0  0  0
   11.3724   -2.8099   -1.3436 O   0  0  0  0  0
   12.4015   -3.4513   -0.5979 C   0  0  0  0  0
   14.6970    1.6664   -0.4399 C   0  0  0  0  0
   15.4005    1.0830   -1.6421 C   0  0  0  0  0
   15.9933    0.0158   -1.6785 O   0  0  0  0  0
   15.3505    1.8748   -2.7330 O   0  0  0  0  0
   12.9545    4.3191   -0.0467 C   0  0  0  0  0
   10.1053   14.6477    0.0602 H   0  0  0  0  0
    9.7115   14.2127   -1.6110 H   0  0  0  0  0
   11.3904   14.1216   -1.0417 H   0  0  0  0  0
    9.0656   12.4023   -0.0271 H   0  0  0  0  0
   10.7227   12.3147    0.5723 H   0  0  0  0  0
   11.5381   11.5965   -1.6656 H   0  0  0  0  0
    9.9355   11.7842   -2.3478 H   0  0  0  0  0
    9.0346   10.0403   -0.8753 H   0  0  0  0  0
   10.6362    9.8358   -0.0917 H   0  0  0  0  0
   12.0162    7.4507   -3.1370 H   0  0  0  0  0
   11.8807    5.0016   -2.8280 H   0  0  0  0  0
    8.5058    5.5533   -0.1951 H   0  0  0  0  0
    8.6162    7.9679   -0.5386 H   0  0  0  0  0
    8.9435    0.9436   -1.5712 H   0  0  0  0  0
    9.2459   -1.4911   -1.6970 H   0  0  0  0  0
   13.4403   -1.0646   -0.8682 H   0  0  0  0  0
   12.1909   -4.5253   -0.5952 H   0  0  0  0  0
   12.4106   -3.1109    0.4436 H   0  0  0  0  0
   13.3786   -3.3066   -1.0685 H   0  0  0  0  0
   14.8620    0.9973    0.4134 H   0  0  0  0  0
   15.1873    2.6149   -0.1964 H   0  0  0  0  0
   15.8024    1.3536   -3.4282 H   0  0  0  0  0
   12.1538    4.9001    0.4164 H   0  0  0  0  0
   13.4300    4.9012   -0.8406 H   0  0  0  0  0
   13.7036    4.1675    0.7385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL362541

>  <PubChem CID>
11395329

>  <Formula>
C23H25NO5

>  <Molecular Weight>
395.455000

>  <IUPAC Name>
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C(=C(C3=C2C=CC(=C3)OC)CC(=O)O)C

>  <Isomeric SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C(=C(C3=C2C=CC(=C3)OC)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C23H25NO5/c1-4-5-12-29-17-8-6-16(7-9-17)23(27)24-15(2)19(14-22(25)26)20-13-18(28-3)10-11-21(20)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26)

>  <InChI Key>
ROFCWYRMFXUFSI-UHFFFAOYSA-N

