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9-[2-(dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

9-[2-(dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one ID: BBC/483
Supplier:Aronis

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SMILES:O=C1c2n(c3c(c2CCC1)cc(cc3)C)CCN(Cc1ccccc1)Cc1ccccc1	1546832
FORMULA: C29H30N2O
MASS: 422.5613
EXACT MASS: 422.2358136
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.2054     0.0000 
   N   3    3.5419     2.6457     0.0000 
   C   4    2.6838     1.6180     4.2636     0.0000 
   C   5    1.7702     1.0000     3.5129     0.9999     0.0000 
   C   6    3.0693     2.6083     5.2415     1.0417     1.7761     0.0000 
   C   7    3.3834     1.6180     4.0553     1.0000     1.6180     1.8588 
   C   8    3.1626     1.0000     3.0883     1.6180     1.6180     2.6437 
   C   9    2.7152     3.0557     5.5436     1.8002     2.0694     1.0416 
   C  10    2.1600     1.0000     1.7320     2.5876     1.7820     3.5285 
   C  11    1.7701     2.7661     4.9649     2.0694     1.8002     1.8002 
   C  12    0.9999     1.8588     3.9233     1.7761     1.0417     2.0694 
   C  13    3.1214     1.7320     1.0000     3.3317     2.6767     4.3390 
   C  14    4.4137     2.6083     4.8341     1.8587     2.6436     2.3699 
   C  15    4.0607     1.8587     3.0120     2.6083     2.6436     3.5958 
   C  16    5.1085     3.0557     4.8054     2.7662     3.3792     3.3969 
   C  17    4.9588     2.7661     3.9868     3.0556     3.3791     3.9012 
   C  18    4.5411     3.4641     1.0000     5.0579     4.3965     6.0704 
   C  19    3.2047     3.0000     1.0000     4.5663     3.6779     5.4539 
   C  20    6.0754     4.0534     5.7235     3.6215     4.3259     4.0921 
   C  21    5.0889     3.6055     1.7320     5.0901     4.5981     6.1301 
   C  22    4.0090     4.0000     1.7320     5.5613     4.6586     6.4337 
   C  23    6.0807     4.5826     2.6458     6.0262     5.5796     7.0679 
   C  24    4.0983     4.5826     2.6458     6.0499     5.0881     6.8310 
   C  25    4.8057     2.9999     2.0000     4.3396     3.9958     5.3788 
   C  26    4.9142     4.5826     2.0000     6.1914     5.3564     7.1252 
   C  27    6.7268     5.0000     3.4641     6.2962     5.9954     7.3269 
   C  28    5.0595     5.5678     3.4641     7.0483     6.0881     7.8301 
   C  29    5.6010     3.6055     3.0000     4.7074     4.5586     5.7149 
   C  30    5.7403     5.5678     3.0000     7.1701     6.3140     8.0880 
   C  31    6.5152     4.5826     3.6055     5.7065     5.5470     6.7109 
   C  32    5.8010     5.9978     3.6034     7.5532     6.6351     8.4054 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9999     0.0000 
   C   9    2.7662     3.3792     0.0000 
   C  10    2.5876     1.7820     3.8167     0.0000 
   C  11    3.0557     3.3792     1.0417     3.3015     0.0000 
   C  12    2.6084     2.6437     1.8002     2.2729     1.0416     0.0000 
   C  13    3.0608     2.0886     4.7436     1.0000     4.2897     3.2683 
   C  14    1.0416     1.7760     3.3968     3.5285     3.9012     3.5958 
   C  15    1.7760     1.0416     4.3972     2.2728     4.4192     3.6489 
   C  16    1.8002     2.0694     4.4110     3.8167     4.8355     4.3973 
   C  17    2.0693     1.8001     4.8354     3.3014     5.0547     4.4192 
   C  18    4.7030     3.7046     6.4549     2.6457     5.9289     4.8896 
   C  19    4.5663     3.6779     5.5701     2.0000     4.8370     3.8194 
   C  20    2.7152     3.0693     5.1317     4.8115     5.6715     5.3226 
   C  21    4.5512     3.5686     6.6611     2.9999     6.2773     5.2643 
   C  22    5.5613     4.6586     6.5005     3.0000     5.7136     4.7222 
   C  23    5.4209     4.4634     7.6359     4.0000     7.2737     6.2633 
   C  24    6.1914     5.3565     6.7491     3.6056     5.8644     4.9492 
   C  25    3.6927     2.7494     6.0117     2.6457     5.7581     4.7960 
   C  26    6.0499     5.0881     7.2932     3.6055     6.5686     5.5511 
   C  27    5.5661     4.6832     8.0007     4.5826     7.7563     6.7848 
   C  28    7.1701     6.3141     7.7318     4.5826     6.8293     5.9334 
   C  29    3.9027     3.0936     6.4689     3.4641     6.3569     5.4595 
   C  30    7.0483     6.0881     8.2110     4.5826     7.4428     6.4440 
   C  31    4.8892     4.0935     7.4687     4.3589     7.3425     6.4282 
   C  32    7.5532     6.6351     8.4071     4.9978     7.5572     6.6101 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.8369     0.0000 
   C  15    2.0884     2.0694     0.0000 
   C  16    3.8551     1.0417     1.8002     0.0000 
   C  17    3.1059     1.8002     1.0416     1.0417     0.0000 
   C  18    1.7320     5.3516     3.3568     5.1368     4.2002     0.0000 
   C  19    1.7320     5.4539     3.8194     5.5701     4.8370     1.7320 
   C  20    4.7998     1.7702     2.7152     0.9999     1.7702     5.9704 
   C  21    2.0000     5.0263     2.9584     4.6316     3.6249     1.0000 
   C  22    2.6457     6.4337     4.7222     6.5005     5.7136     2.0000 
   C  23    3.0000     5.7910     3.7347     5.2675     4.2293     1.7321 
   C  24    3.4641     7.1252     5.5511     7.2933     6.5686     3.0000 
   C  25    1.7320     4.0764     2.0103     3.6361     2.6252     1.7320 
   C  26    3.0000     6.8310     4.9492     6.7492     5.8644     1.7320 
   C  27    3.6055     5.7584     3.7990     5.0805     4.0478     2.6458 
   C  28    4.3589     8.0880     6.4440     8.2111     7.4428     3.6056 
   C  29    2.6458     4.0300     2.1274     3.3596     2.3216     2.6458 
   C  30    4.0000     7.8301     5.9334     7.7318     6.8293     2.6457 
   C  31    3.4641     4.9510     3.1179     4.1930     3.1838     3.0000 
   C  32    4.5804     8.4053     6.6101     8.4071     7.5571     3.4622 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.5264     0.0000 
   C  21    2.6457     5.3676     0.0000 
   C  22    1.0000     7.4374     2.9999     0.0000 
   C  23    3.4641     5.8905     1.0001     3.6055     0.0000 
   C  24    1.7321     8.2553     4.0000     1.0001     4.5826     0.0000 
   C  25    2.9999     4.3692     1.0000     3.6055     1.7321     4.5826 
   C  26    1.7320     7.6290     2.6457     1.0000     3.0000     1.7321 
   C  27    4.3589     5.5554     1.7321     4.5826     1.0000     5.5678 
   C  28    2.6458     9.1581     4.5826     1.7321     5.0001     1.0000 
   C  29    4.0000     3.9058     1.7321     4.5826     2.0000     5.5678 
   C  30    2.6457     8.5978     3.4641     1.7320     3.6056     2.0000 
   C  31    4.5826     4.5980     2.0000     5.0000     1.7320     6.0000 
   C  32    2.9978     9.3122     4.3571     1.9978     4.5811     1.7302 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.4641     0.0000 
   C  27    2.0000     4.0000     0.0000 
   C  28    5.2915     2.0000     6.0000     0.0000 
   C  29    1.0001     4.3589     1.7320     6.2450     0.0000 
   C  30    4.3589     1.0000     4.5826     1.7321     5.1962     0.0000 
   C  31    1.7321     4.5826     1.0000     6.5575     1.0000     5.2915 
   C  32    5.1942     1.7301     5.5664     0.9990     6.0810     0.9989 

              C  31      C  32
              ----------------------
   C  31    0.0000 
   C  32    6.2434     0.0000 



ATOMIC CHARGES
   O   1   -0.2898140762
   N   2   -0.3237559222
   N   3   -0.2634677076
   C   4   -0.0021776752
   C   5    0.0910248101
   C   6    0.0284152494
   C   7    0.0129950937
   C   8    0.0596522089
   C   9    0.0128965288
   C  10    0.1233935959
   C  11    0.0710397916
   C  12    0.1883624581
   C  13    0.0973784544
   C  14   -0.0030877621
   C  15    0.0168547566
   C  16   -0.0217638405
   C  17   -0.0027749426
   C  18    0.0994450913
   C  19    0.0994450913
   C  20    0.0310277875
   C  21   -0.0061331935
   C  22   -0.0061331935
   C  23   -0.0029174380
   C  24   -0.0029174380
   C  25   -0.0029174380
   C  26   -0.0029174380
   C  27   -0.0002787533
   C  28   -0.0002787533
   C  29   -0.0002787533
   C  30   -0.0002787533
   C  31   -0.0000189196
   C  32   -0.0000189196


BOND ANGLES
   5    2    8  Car  Nar  Car    107.997
   5    2   10  Car  Nar   C3    126.001
   8    2   10  Car  Nar   C3    126.001
  13    3   18   C3   N3   C3    120.001
  13    3   19   C3   N3   C3    120.001
  18    3   19   C3   N3   C3    119.999
   5    4    6  Car  Car   C3    120.884
   5    4    7  Car  Car  Car    108.000
   6    4    7   C3  Car  Car    131.116
   2    5    4  Nar  Car  Car    108.001
   2    5   12  Nar  Car   C2    131.114
   4    5   12  Car  Car   C2    120.885
   4    6    9  Car   C3   C3    119.558
   4    7    8  Car  Car  Car    108.000
   4    7   14  Car  Car  Car    131.111
   8    7   14  Car  Car  Car    120.889
   2    8    7  Nar  Car  Car    108.001
   2    8   15  Nar  Car  Car    131.113
   7    8   15  Car  Car  Car    120.886
   6    9   11   C3   C3   C3    119.558
   2   10   13  Nar   C3   C3    120.001
   9   11   12   C3   C3   C2    119.560
   1   12    5   O2   C2  Car    120.224
   1   12   11   O2   C2   C3    120.222
   5   12   11  Car   C2   C3    119.555
   3   13   10   N3   C3   C3    120.001
   7   14   16  Car  Car  Car    119.554
   8   15   17  Car  Car  Car    119.554
  14   16   17  Car  Car  Car    119.552
  14   16   20  Car  Car   C3    120.220
  17   16   20  Car  Car   C3    120.228
  15   17   16  Car  Car  Car    119.565
   3   18   21   N3   C3  Car    119.999
   3   19   22   N3   C3  Car    120.001
  18   21   23   C3  Car  Car    120.001
  18   21   25   C3  Car  Car    120.001
  23   21   25  Car  Car  Car    119.998
  19   22   24   C3  Car  Car    119.998
  19   22   26   C3  Car  Car    120.001
  24   22   26  Car  Car  Car    120.001
  21   23   27  Car  Car  Car    120.001
  22   24   28  Car  Car  Car    119.998
  21   25   29  Car  Car  Car    119.998
  22   26   30  Car  Car  Car    120.001
  23   27   31  Car  Car  Car    120.001
  24   28   32  Car  Car  Car    119.889
  25   29   31  Car  Car  Car    120.001
  26   30   32  Car  Car  Car    119.891
  27   31   29  Car  Car  Car    120.001
  28   32   30  Car  Car  Car    120.220


TORSION ANGLES
   8    2    5    4      0.026
   8    2    5   12    179.974
  10    2    5    4    179.974
  10    2    5   12      0.026
   5    2    8    7      0.026
   5    2    8   15    179.974
  10    2    8    7    179.974
  10    2    8   15      0.026
   5    2   10   13    179.974
   8    2   10   13      0.026
  18    3   13   10    179.974
  19    3   13   10      0.026
  13    3   18   21      0.026
  19    3   18   21    179.974
  13    3   19   22    179.974
  18    3   19   22      0.026
   6    4    5    2    179.974
   6    4    5   12      0.026
   7    4    5    2      0.026
   7    4    5   12    179.974
   5    4    6    9      0.026
   7    4    6    9    179.974
   5    4    7    8      0.026
   5    4    7   14    179.974
   6    4    7    8    179.974
   6    4    7   14      0.026
   2    5   12    1      0.026
   2    5   12   11    179.974
   4    5   12    1    179.974
   4    5   12   11      0.026
   4    6    9   11      0.026
   4    7    8    2      0.026
   4    7    8   15    179.974
  14    7    8    2    179.974
  14    7    8   15      0.026
   4    7   14   16    179.974
   8    7   14   16      0.026
   2    8   15   17    179.974
   7    8   15   17      0.026
   6    9   11   12      0.026
   2   10   13    3    179.974
   9   11   12    1    179.974
   9   11   12    5      0.026
   7   14   16   17      0.026
   7   14   16   20    179.974
   8   15   17   16      0.026
  14   16   17   15      0.026
  20   16   17   15    179.974
   3   18   21   23    179.974
   3   18   21   25      0.026
   3   19   22   24    179.974
   3   19   22   26      0.026
  18   21   23   27    179.974
  25   21   23   27      0.026
  18   21   25   29    179.974
  23   21   25   29      0.026
  19   22   24   28    179.974
  26   22   24   28      0.026
  19   22   26   30    179.974
  24   22   26   30      0.026
  21   23   27   31      0.026
  22   24   28   32      0.026
  21   25   29   31      0.026
  22   26   30   32      0.026
  23   27   31   29      0.026
  24   28   32   30      0.026
  25   29   31   27      0.026
  26   30   32   28      0.026