
 1-(4-ethoxyphenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.3502    1.3274   -0.7685 C   0  0  0  0  0
    2.0209    1.9028    0.4651 C   0  0  0  0  0
    3.0880    1.0594    0.9007 O   0  0  0  0  0
    4.3548    1.3873    0.5052 C   0  0  0  0  0
    4.6905    2.1701   -0.5981 C   0  0  0  0  0
    6.0330    2.4190   -0.9063 C   0  0  0  0  0
    7.0704    1.8813   -0.1260 C   0  0  0  0  0
    6.7135    1.0835    0.9753 C   0  0  0  0  0
    5.3728    0.8395    1.2829 C   0  0  0  0  0
    8.5323    2.1561   -0.5067 C   0  0  0  0  0
    9.3982    2.3304    0.7112 C   0  0  0  0  0
   10.3191    1.4197    1.1884 C   0  0  0  0  0
   10.6086    0.1636    0.4485 C   0  0  0  0  0
    9.5500   -0.0932   -0.6588 C   0  0  0  0  0
    9.1672    1.1321   -1.3971 N   0  0  0  0  0
    8.3730    0.8725   -2.6066 C   0  0  0  0  0
    9.1755    0.1919   -3.7253 C   0  0  0  0  0
    8.3258   -0.0699   -4.9699 C   0  0  0  0  0
    7.9162    1.1362   -5.6617 N   0  0  0  0  0
    8.6170    1.8011   -6.6270 C   0  0  0  0  0
    7.8266    2.8602   -7.0078 C   0  0  0  0  0
    6.6691    2.7427   -6.2180 C   0  0  0  0  0
    6.7186    1.6917   -5.3958 N   0  0  0  0  0
   10.8287    1.9242    2.4140 C   0  0  0  0  0
   11.7507    1.4476    3.3665 C   0  0  0  0  0
   12.0152    2.2125    4.5078 C   0  0  0  0  0
   11.3823    3.4382    4.7038 C   0  0  0  0  0
   10.4677    3.9362    3.7702 C   0  0  0  0  0
   10.2079    3.1573    2.6367 C   0  0  0  0  0
    9.3561    3.3875    1.5772 N   0  0  0  0  0
    0.5424    1.9831   -1.1087 H   0  0  0  0  0
    0.9297    0.3394   -0.5497 H   0  0  0  0  0
    2.0601    1.1914   -1.5895 H   0  0  0  0  0
    1.2894    1.9251    1.2807 H   0  0  0  0  0
    2.3395    2.9407    0.3175 H   0  0  0  0  0
    3.9339    2.5849   -1.2554 H   0  0  0  0  0
    6.2629    3.0232   -1.7819 H   0  0  0  0  0
    7.4776    0.6442    1.6124 H   0  0  0  0  0
    5.1243    0.2202    2.1403 H   0  0  0  0  0
    8.5645    3.1152   -1.0431 H   0  0  0  0  0
   11.5993    0.2506   -0.0128 H   0  0  0  0  0
   10.6316   -0.6900    1.1336 H   0  0  0  0  0
    9.9897   -0.8360   -1.3316 H   0  0  0  0  0
    8.6641   -0.5695   -0.2227 H   0  0  0  0  0
    8.0284    1.8364   -3.0005 H   0  0  0  0  0
    7.4851    0.2706   -2.3732 H   0  0  0  0  0
    9.5564   -0.7762   -3.3872 H   0  0  0  0  0
   10.0441    0.8094   -3.9853 H   0  0  0  0  0
    7.4226   -0.6388   -4.7204 H   0  0  0  0  0
    8.8982   -0.6687   -5.6885 H   0  0  0  0  0
    9.5940    1.4733   -6.9535 H   0  0  0  0  0
    8.0526    3.6090   -7.7533 H   0  0  0  0  0
    5.7924    3.3768   -6.2087 H   0  0  0  0  0
   12.2444    0.4918    3.2224 H   0  0  0  0  0
   12.7195    1.8434    5.2479 H   0  0  0  0  0
   11.6013    4.0176    5.5984 H   0  0  0  0  0
    9.9762    4.8905    3.9281 H   0  0  0  0  0
    8.7544    4.1955    1.4868 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
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 13 42  1  0  0  0
 14 15  1  0  0  0
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 30 58  1  0  0  0
M  END

>  <Chemical Name>
1-(4-ethoxyphenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

>  <PubChem CID>
16190447

>  <Formula>
C25H28N4O

>  <Molecular Weight>
400.526000

>  <IUPAC Name>
1-(4-ethoxyphenyl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C2C3=C(CCN2CCCN4C=CC=N4)C5=CC=CC=C5N3

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C2C3=C(CCN2CCCN4C=CC=N4)C5=CC=CC=C5N3

>  <InChI Std. ID>
InChI=1S/C25H28N4O/c1-2-30-20-11-9-19(10-12-20)25-24-22(21-7-3-4-8-23(21)27-24)13-18-28(25)15-6-17-29-16-5-14-26-29/h3-5,7-12,14,16,25,27H,2,6,13,15,17-18H2,1H3

>  <InChI Key>
AAKWMGDOOVHENN-UHFFFAOYSA-N

