
 CHEMBL109360

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.9247   -1.1077   -0.7417 C   0  0  0  0  0
    3.4212   -0.3154    0.4705 C   0  0  0  0  0
    1.9766   -0.7264    0.7964 C   0  0  0  0  0
    4.2988   -0.6180    1.6953 C   0  0  0  0  0
    3.4415    1.1726    0.0966 C   0  0  0  0  0
    2.5204    1.7501   -0.4692 O   0  0  0  0  0
    4.6847    1.7286    0.4053 O   0  0  0  0  0
    5.0090    3.0763    0.1317 C   0  0  0  0  0
    4.0811    4.1175    0.2194 C   0  0  0  0  0
    4.5143    5.4358   -0.0397 C   0  0  0  0  0
    5.8573    5.6512   -0.3523 C   0  0  0  0  0
    6.7994    4.6172   -0.4148 C   0  0  0  0  0
    6.3496    3.3191   -0.1616 C   0  0  0  0  0
    6.0125    7.0022   -0.5570 N   0  0  0  0  0
    4.8193    7.6491   -0.3828 C   0  0  0  0  0
    3.8605    6.7106   -0.0552 C   0  0  0  0  0
    2.4136    6.9766    0.2355 C   0  0  0  0  0
    1.5204    6.7585   -0.9990 C   0  0  0  0  0
    0.0890    7.0333   -0.7467 N   0  0  0  0  0
   -0.6405    7.0655   -2.0179 C   0  0  0  0  0
   -0.5057    6.0205    0.1302 C   0  0  0  0  0
    4.9493   -0.8207   -1.0041 H   0  0  0  0  0
    3.3013   -0.9206   -1.6236 H   0  0  0  0  0
    3.9157   -2.1852   -0.5454 H   0  0  0  0  0
    1.3105   -0.5674   -0.0592 H   0  0  0  0  0
    1.5794   -0.1389    1.6326 H   0  0  0  0  0
    1.9162   -1.7861    1.0694 H   0  0  0  0  0
    5.3594   -0.4318    1.4908 H   0  0  0  0  0
    4.2076   -1.6673    1.9985 H   0  0  0  0  0
    4.0133    0.0067    2.5493 H   0  0  0  0  0
    3.0448    3.9339    0.4794 H   0  0  0  0  0
    7.8415    4.8101   -0.6479 H   0  0  0  0  0
    7.0550    2.4931   -0.1953 H   0  0  0  0  0
    6.8864    7.4488   -0.7982 H   0  0  0  0  0
    4.7515    8.7226   -0.5020 H   0  0  0  0  0
    2.2980    8.0078    0.5935 H   0  0  0  0  0
    2.1056    6.3245    1.0603 H   0  0  0  0  0
    1.6540    5.7416   -1.3923 H   0  0  0  0  0
    1.8776    7.4409   -1.7830 H   0  0  0  0  0
   -0.2480    7.8552   -2.6682 H   0  0  0  0  0
   -1.6976    7.3003   -1.8491 H   0  0  0  0  0
   -0.5799    6.1119   -2.5548 H   0  0  0  0  0
   -0.0667    6.0553    1.1318 H   0  0  0  0  0
   -0.3867    5.0063   -0.2680 H   0  0  0  0  0
   -1.5767    6.2108    0.2661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL109360

>  <PubChem CID>
44339071

>  <Formula>
C17H24N2O2

>  <Molecular Weight>
288.391000

>  <IUPAC Name>
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] 2,2-dimethylpropanoate

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C(=O)OC1=CC2=C(C=C1)NC=C2CCN(C)C

>  <Isomeric SMILES>
CC(C)(C)C(=O)OC1=CC2=C(C=C1)NC=C2CCN(C)C

>  <InChI Std. ID>
InChI=1S/C17H24N2O2/c1-17(2,3)16(20)21-13-6-7-15-14(10-13)12(11-18-15)8-9-19(4)5/h6-7,10-11,18H,8-9H2,1-5H3

>  <InChI Key>
AFACMZRKVDGTKP-UHFFFAOYSA-N

