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3-[2-(tritylamino)ethyl]-1H-indol-5-ol

3-[2-(tritylamino)ethyl]-1H-indol-5-ol ID: BBC/537
Supplier:Aronis

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SMILES:c1cc2c(cc1O)c(c[nH]2)CCNC(c1ccccc1)(c1ccccc1)c1ccccc1	
FORMULA: C29H26N2O
MASS: 418.5295
EXACT MASS: 418.2045135
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4272     1.6525     0.0000 
   C   4    0.8264     1.4326     0.8205     0.0000 
   C   5    1.6520     1.4313     0.8305     1.4306     0.0000 
   C   6    1.4314     0.8275     1.4314     1.6517     0.8239     0.0000 
   N   7    2.2341     1.5125     2.1212     2.4676     1.3354     0.8282 
   C   8    2.7329     2.1529     2.1516     2.7304     1.3325     1.3364 
   C   9    2.4694     2.1198     1.5204     2.2357     0.8302     1.3350 
   O  10    1.4307     2.1867     1.4235     0.8250     2.1841     2.4767 
   C  11    3.1178     2.8933     1.8954     2.7057     1.4899     2.1468 
   C  12    3.8676     3.5469     2.7061     3.5091     2.2165     2.7467 
   N  13    4.5364     4.2953     3.2605     4.0807     2.9093     3.5177 
   C  14    5.3034     5.0037     4.0648     4.8832     3.6588     4.2010 
   C  15    5.0851     4.6693     3.9919     4.7855     3.4402     3.8441 
   C  16    5.6309     5.4398     4.2934     5.1094     4.0336     4.6742 
   C  17    6.0876     5.7450     4.8779     5.6942     4.4369     4.9294 
   C  18    6.4592     6.2651     5.1150     5.9287     4.8620     5.4939 
   C  19    6.8812     6.7716     5.4886     6.2818     5.3453     6.0359 
   C  20    6.5563     6.5431     5.1354     5.8945     5.1136     5.8616 
   C  21    5.7385     5.7535     4.3145     5.0667     4.3296     5.0969 
   C  22    5.2292     5.1519     3.8324     4.6261     3.7208     4.4459 
   C  23    6.3241     5.8840     5.2300     6.0272     4.6821     5.0566 
   C  24    7.1380     6.6795     6.0541     6.8507     5.5000     5.8521 
   C  25    7.6792     7.2793     6.5108     7.3234     6.0281     6.4537 
   C  26    7.4802     7.1624     6.2261     7.0463     5.8345     6.3495 
   C  27    6.7083     6.4269     5.4291     6.2495     5.0714     5.6248 
   C  28    4.3097     3.8574     3.3060     4.0716     2.6831     3.0303 
   C  29    4.2843     3.7008     3.5202     4.2049     2.7744     2.8918 
   C  30    5.0410     4.4076     4.3419     5.0098     3.5812     3.6237 
   C  31    5.7186     5.1345     4.8836     5.6049     4.1785     4.3284 
   C  32    5.7346     5.2454     4.7290     5.5028     4.1158     4.4192 

              N   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.8267     0.0000 
   C   9    1.3294     0.8125     0.0000 
   O  10    3.2910     3.5108     2.9399     0.0000 
   C  11    2.1344     1.4574     0.8341     3.2726     0.0000 
   C  12    2.5097     1.7015     1.4291     4.0901     0.8175     0.0000 
   N  13    3.3298     2.5249     2.1832     4.5626     1.4209     0.8235 
   C  14    3.9010     3.0750     2.8855     5.3822     2.1915     1.4569 
   C  15    3.4069     2.5919     2.6158     5.3840     2.1121     1.2949 
   C  16    4.4907     3.6794     3.3393     5.5006     2.5477     1.9809 
   C  17    4.5520     3.7289     3.6410     6.2054     2.9925     2.2204 
   C  18    5.2796     4.4603     4.1590     6.2970     3.3749     2.7762 
   C  19    5.9051     5.1014     4.7087     6.5569     3.8896     3.3998 
   C  20    5.8453     5.0800     4.5727     6.0793     3.7386     3.4108 
   C  21    5.1389     4.4053     3.8378     5.2479     3.0088     2.7971 
   C  22    4.4097     3.6473     3.1434     4.9236     2.3099     1.9971 
   C  23    4.5580     3.7667     3.8557     6.6126     3.3413     2.5251 
   C  24    5.3204     4.5461     4.6720     7.4358     4.1651     3.3492 
   C  25    5.9813     5.1825     5.2130     7.8508     4.6177     3.8226 
   C  26    5.9722     5.1506     5.0513     7.5054     4.3669     3.6239 
   C  27    5.3039     4.4773     4.3079     6.6920     3.5906     2.8802 
   C  28    2.5783     1.7632     1.8530     4.7228     1.5150     0.7950 
   C  29    2.2559     1.5567     2.0001     4.9367     2.0008     1.4956 
   C  30    2.9130     2.3118     2.8235     5.7540     2.8061     2.2104 
   C  31    3.6689     2.9936     3.3734     6.3071     3.1669     2.4333 
   C  32    3.8726     3.1034     3.2858     6.1384     2.8828     2.0763 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    0.8220     0.0000 
   C  15    1.1643     0.8279     0.0000 
   C  16    1.1649     0.8280     1.6558     0.0000 
   C  17    1.6470     0.8250     1.1709     1.1708     0.0000 
   C  18    1.9767     1.4336     2.1914     0.8290     1.2474     0.0000 
   C  19    2.5767     2.1889     2.9846     1.4330     2.0727     0.8271 
   C  20    2.6128     2.4820     3.3098     1.6540     2.6175     1.4341 
   C  21    2.0637     2.1847     2.9776     1.4287     2.5785     1.6559 
   C  22    1.2399     1.4290     2.1837     0.8234     1.9769     1.4335 
   C  23    2.1787     1.4284     1.2435     1.9799     0.8261     2.0273 
   C  24    2.9695     2.1810     2.0657     2.5771     1.4279     2.3767 
   C  25    3.2950     2.4730     2.6101     2.6114     1.6481     2.1541 
   C  26    2.9656     2.1768     2.5729     2.0621     1.4235     1.4413 
   C  27    2.1751     1.4238     1.9744     1.2417     0.8203     0.7422 
   C  28    1.2409     1.4335     0.8290     2.1875     1.9824     2.8671 
   C  29    2.0663     2.1888     1.4330     2.9817     2.5829     3.6078 
   C  30    2.6107     2.4819     1.6540     3.3098     2.6189     3.7946 
   C  31    2.5716     2.1845     1.4286     2.9804     2.0692     3.3086 
   C  32    1.9706     1.4289     0.8233     2.1875     1.2457     2.4829 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8288     0.0000 
   C  21    1.4369     0.8322     0.0000 
   C  22    1.6564     1.4356     0.8258     0.0000 
   C  23    2.8351     3.4314     3.3997     2.7620     0.0000 
   C  24    3.0954     3.8084     3.9332     3.3956     0.8241     0.0000 
   C  25    2.7189     3.5099     3.8054     3.4230     1.4290     0.8258 
   C  26    1.9083     2.7163     3.0894     2.8230     1.6500     1.4318 
   C  27    1.4547     2.1615     2.3779     2.0209     1.4282     1.6504 
   C  28    3.6054     3.7878     3.2984     2.4726     2.0273     2.8317 
   C  29    4.3776     4.6031     4.1255     3.2997     2.3808     3.0954 
   C  30    4.6087     4.9638     4.5986     3.7839     2.1609     2.7207 
   C  31    4.1357     4.6040     4.3691     3.5970     1.4480     1.9083 
   C  32    3.3100     3.7905     3.5994     2.8579     0.7421     1.4479 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.8293     0.0000 
   C  27    1.4304     0.8228     0.0000 
   C  28    3.4271     3.3968     2.7619     0.0000 
   C  29    3.8071     3.9332     3.3984     0.8271     0.0000 
   C  30    3.5099     3.8067     3.4272     1.4342     0.8289     0.0000 
   C  31    2.7144     3.0894     2.8263     1.6558     1.4369     0.8322 
   C  32    2.1547     2.3738     2.0208     1.4334     1.6563     1.4356 

              C  31      C  32
              ----------------------
   C  31    0.0000 
   C  32    0.8257     0.0000 



ATOMIC CHARGES
   C   1    0.0435718681
   C   2    0.0223685628
   C   3    0.0432577510
   C   4    0.1958334932
   C   5    0.0184013143
   C   6    0.0812413260
   N   7   -0.2441735681
   C   8    0.0946130695
   C   9   -0.0000716335
   O  10   -0.2865690323
   C  11    0.0468050773
   C  12    0.0944332076
   N  13   -0.2080766000
   C  14    0.1154549713
   C  15   -0.0004514727
   C  16   -0.0004514727
   C  17   -0.0004514727
   C  18   -0.0023540530
   C  19   -0.0002593040
   C  20   -0.0000184157
   C  21   -0.0002593040
   C  22   -0.0023540530
   C  23   -0.0023540530
   C  24   -0.0002593040
   C  25   -0.0000184157
   C  26   -0.0002593040
   C  27   -0.0023540530
   C  28   -0.0023540530
   C  29   -0.0002593040
   C  30   -0.0000184157
   C  31   -0.0002593040
   C  32   -0.0023540530


BOND ANGLES
   2    1    4  Car  Car  Car    120.042
   1    2    6  Car  Car  Car    119.744
   4    3    5  Car  Car  Car    120.109
   1    4    3  Car  Car  Car    120.132
   3    4   10  Car  Car   O3    119.791
   1    4   10  Car  Car   O3    120.077
   6    5    9  Car  Car  Car    107.633
   3    5    9  Car  Car  Car    132.554
   3    5    6  Car  Car  Car    119.813
   5    6    7  Car  Car  Nar    107.865
   2    6    7  Car  Car  Nar    131.976
   2    6    5  Car  Car  Car    120.160
   6    7    8  Car  Nar  Car    107.709
   7    8    9  Nar  Car  Car    108.386
   5    9    8  Car  Car  Car    108.407
   8    9   11  Car  Car   C3    124.517
   5    9   11  Car  Car   C3    127.076
   9   11   12  Car   C3   C3    119.826
  11   12   13   C3   C3   N3    119.958
  12   13   14   C3   N3   C3    124.587
  16   14   17  Car   C3  Car     90.196
  13   14   16   N3   C3  Car     89.824
  15   14   16  Car   C3  Car    179.594
  13   14   17   N3   C3  Car    179.974
  15   14   17  Car   C3  Car     90.210
  13   14   15   N3   C3  Car     89.770
  14   15   28   C3  Car  Car    119.808
  28   15   32  Car  Car  Car    120.340
  14   15   32   C3  Car  Car    119.852
  14   16   18   C3  Car  Car    119.811
  14   16   22   C3  Car  Car    119.848
  18   16   22  Car  Car  Car    120.341
  14   17   23   C3  Car  Car    119.801
  14   17   27   C3  Car  Car    119.861
  23   17   27  Car  Car  Car    120.338
  16   18   19  Car  Car  Car    119.830
  18   19   20  Car  Car  Car    120.010
  19   20   21  Car  Car  Car    119.787
  20   21   22  Car  Car  Car    119.962
  16   22   21  Car  Car  Car    120.069
  17   23   24  Car  Car  Car    119.831
  23   24   25  Car  Car  Car    120.007
  24   25   26  Car  Car  Car    119.787
  25   26   27  Car  Car  Car    119.955
  17   27   26  Car  Car  Car    120.082
  15   28   29  Car  Car  Car    119.833
  28   29   30  Car  Car  Car    120.008
  29   30   31  Car  Car  Car    119.777
  30   31   32  Car  Car  Car    119.970
  15   32   31  Car  Car  Car    120.072


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