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3-[2-(tritylamino)ethyl]-1H-indol-5-ol |
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ID: BBC/537 Supplier:Aronis 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
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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
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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
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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
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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
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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
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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
17 14 16 Car C3 Car 90.196
14 16 18 C3 Car Car 119.811
15 14 16 Car C3 Car 179.594
14 16 18 C3 Car Car 119.811
16 14 17 Car C3 Car 90.196
14 17 23 C3 Car Car 119.801
15 14 17 Car C3 Car 90.210
14 17 23 C3 Car Car 119.801
11 9 5 C3 Car Car 127.076
9 5 6 Car Car Car 107.633
9 5 3 Car Car Car 132.554
10 4 1 O3 Car Car 120.077
4 1 2 Car Car Car 120.042
1 4 10 Car Car O3 120.077
3 5 6 Car Car Car 119.813
5 6 7 Car Car Nar 107.865
5 9 11 Car Car C3 127.076
9 11 12 Car C3 C3 119.826
6 5 3 Car Car Car 119.813
5 3 4 Car Car Car 120.109
16 14 15 Car C3 Car 179.594
14 15 28 C3 Car Car 119.808
17 14 15 Car C3 Car 90.210
14 15 28 C3 Car Car 119.808
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
CHIRAL ATOMS
C 14 is chiral: counterclockwise
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