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5-Benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1H-indole |
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ID: B187310 CAS:198479-63-9 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1([nH]c2c(c1C)cc(OCc1ccccc1)cc2)c1ccc(OCc2ccccc2)cc1 FORMULA: C29H25NO2
MASS: 419.5143
EXACT MASS: 419.1885290
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 0.8326 0.0000
C 3 0.8351 1.3500 0.0000
C 4 1.3441 1.3452 0.8301 0.0000
C 5 1.3426 0.8275 1.3470 0.8333 0.0000
C 6 0.8209 1.4779 1.4702 2.1378 2.1401 0.0000
C 7 2.1635 2.1302 1.5157 0.8305 1.4414 2.9355
C 8 2.1667 1.5208 2.1331 1.4393 0.8341 2.9449
C 9 1.4218 1.7252 2.2092 2.7516 2.5280 0.8254
C 10 1.4235 2.2119 1.7174 2.5236 2.7501 0.8192
C 11 2.7425 2.4729 2.2372 1.4333 1.6574 3.5549
O 12 3.5210 3.2946 2.9367 2.1835 2.4807 4.3213
O 13 3.2959 3.8475 3.8429 4.5914 4.5925 2.4750
C 14 2.4709 3.0381 3.0348 3.7708 3.7713 1.6500
C 15 1.4823 2.1516 0.8262 1.4761 2.1481 1.7976
C 16 2.7449 2.2395 2.4764 1.6579 1.4375 3.5598
C 17 4.1580 3.8086 3.6552 2.8583 2.9813 4.9744
C 18 3.7756 4.2000 4.4195 5.1115 4.9946 2.9752
C 19 2.1786 2.9041 2.5425 3.3450 3.5210 1.4271
C 20 2.1741 2.5459 2.8971 3.5180 3.3450 1.4280
C 21 4.9245 4.6185 4.3652 3.5992 3.7912 5.7335
C 22 4.5887 5.0250 5.2094 5.9190 5.8184 3.7813
C 23 5.1230 4.9434 4.4660 3.7792 4.1314 5.9025
C 24 5.5906 5.2033 5.0899 4.2958 4.3808 6.4086
C 25 5.1430 5.4851 5.8224 6.4864 6.3009 4.3628
C 26 4.9376 5.4716 5.4665 6.2280 6.2294 4.1168
C 27 6.3419 5.9919 5.7979 5.0256 5.1660 7.1551
C 28 5.9393 6.3029 6.5974 7.2802 7.1160 5.1482
C 29 5.7627 6.2910 6.2862 7.0515 7.0527 4.9418
C 30 5.9340 5.7682 5.2583 4.5916 4.9568 6.7057
C 31 6.4956 6.2456 5.8711 5.1539 5.4205 7.2892
C 32 6.2200 6.6708 6.8101 7.5413 7.4626 5.4064
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 1.6583 0.0000
C 9 3.5787 3.2402 0.0000
C 10 3.2266 3.5817 1.4251 0.0000
C 11 0.8275 1.4280 4.1014 3.9505 0.0000
O 12 1.4250 2.1802 4.9030 4.6509 0.8233 0.0000
O 13 5.3559 5.3649 2.1823 2.1859 6.0203 6.7673
C 14 4.5433 4.5509 1.4264 1.4331 5.1978 5.9498
C 15 1.8703 2.8918 2.6200 1.6417 2.6879 3.2481
C 16 1.4352 0.8233 3.9599 4.1008 0.8250 1.4280
C 17 2.1769 2.4741 5.4889 5.3716 1.4250 0.8192
C 18 5.9093 5.7144 2.4750 2.8606 6.5171 7.2943
C 19 4.0509 4.3440 1.6512 0.8251 4.7741 5.4756
C 20 4.3354 4.0605 0.8208 1.6508 4.8969 5.6892
C 21 2.8542 3.3031 6.2807 6.0801 2.1835 1.4293
C 22 6.7092 6.5392 3.3000 3.5994 7.3311 8.1026
C 23 2.9670 3.7801 6.5253 6.1450 2.4741 1.6508
C 24 3.5982 3.7872 6.9034 6.8070 2.8625 2.1869
C 25 7.2962 6.9727 3.7771 4.2864 7.8711 8.6623
C 26 6.9821 6.9919 3.7728 3.7756 7.6588 8.3987
C 27 4.2875 4.5985 7.6788 7.5132 3.6002 2.8625
C 28 8.0837 7.7947 4.5893 5.0165 8.6746 9.4604
C 29 7.8019 7.8117 4.5854 4.5887 8.4827 9.2201
C 30 3.7727 4.5936 7.3413 6.9188 3.2995 2.4762
C 31 4.3604 4.9538 7.8792 7.5625 3.7822 2.9769
C 32 8.3196 8.1848 4.9459 5.1522 8.9610 9.7234
O 13 C 14 C 15 C 16 C 17 C 18
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O 13 0.0000
C 14 0.8250 0.0000
C 15 3.8184 3.0738 0.0000
C 16 6.0248 5.2017 3.1067 0.0000
C 17 7.4434 6.6201 4.0348 1.6508 0.0000
C 18 0.8254 1.4275 4.5009 6.4305 7.9267 0.0000
C 19 1.4352 0.8346 2.4036 4.9013 6.1960 2.1896
C 20 1.4342 0.8269 3.1570 4.7790 6.2949 1.6542
C 21 8.1896 7.3699 4.6558 2.4798 0.8290 8.6999
C 22 1.4295 2.1820 5.2388 7.2548 8.7439 0.8250
C 23 8.3063 7.5008 4.6121 2.9761 1.4280 8.8758
C 24 8.8794 8.0557 5.4349 2.9825 1.4375 9.3529
C 25 2.1806 2.8533 5.9265 7.7243 9.2657 1.4259
C 26 1.6417 2.4668 5.3717 7.6637 9.0827 1.4235
C 27 9.6170 8.7959 6.0789 3.7872 2.1900 10.1144
C 28 2.8533 3.5902 6.6576 8.5424 10.0746 2.1781
C 29 2.4668 3.2918 6.1700 8.4876 9.9069 2.1758
C 30 9.0905 8.2907 5.3550 3.7829 2.1833 9.6753
C 31 9.7140 8.9034 6.0408 4.1306 2.4798 10.2643
C 32 2.9711 3.7764 6.7712 8.8994 10.3779 2.4708
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.4375 0.0000
C 21 6.9048 7.0796 0.0000
C 22 2.8647 2.4793 9.5127 0.0000
C 23 6.9601 7.2971 0.8208 9.6731 0.0000
C 24 7.6317 7.7146 0.8305 10.1722 1.4306 0.0000
C 25 3.6001 2.9742 10.0535 0.8233 10.2624 10.6799
C 26 2.9711 2.9722 9.8237 0.8243 9.9194 10.5193
C 27 8.3380 8.4847 1.4333 10.9302 1.6553 0.8233
C 28 4.2885 3.7798 10.8579 1.4238 11.0507 11.4925
C 29 3.7771 3.7777 10.6459 1.4235 10.7337 11.3437
C 30 7.7277 8.1075 1.4259 10.4677 0.8254 1.6500
C 31 8.3804 8.6658 1.6508 11.0681 1.4293 1.4311
C 32 4.3680 4.1251 11.1395 1.6458 11.2756 11.8089
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 1.4334 0.0000
C 27 11.4557 11.2529 0.0000
C 28 0.8250 1.6529 12.2645 0.0000
C 29 1.6512 0.8250 12.0757 1.4293 0.0000
C 30 11.0680 10.6943 1.4342 11.8520 11.5046 0.0000
C 31 11.6382 11.3338 0.8333 12.4341 12.1503 0.8228
C 32 1.4285 1.4352 12.5612 0.8212 0.8311 12.0615
C 31 C 32
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C 31 0.0000
C 32 12.6798 0.0000
ATOMIC CHARGES
C 1 0.0773112763
N 2 -0.2456819700
C 3 -0.0026554210
C 4 0.0181500395
C 5 0.0811796134
C 6 0.0175381463
C 7 0.0381430863
C 8 0.0221987381
C 9 0.0045980659
C 10 0.0045980659
C 11 0.1391405755
O 12 -0.4706404800
O 13 -0.4706416357
C 14 0.1390535957
C 15 0.0326562373
C 16 0.0384582889
C 17 0.2319844861
C 18 0.2319844793
C 19 0.0369629068
C 20 0.0369629068
C 21 0.0211608502
C 22 0.0211608502
C 23 -0.0006896248
C 24 -0.0006896248
C 25 -0.0006896248
C 26 -0.0006896248
C 27 -0.0002074836
C 28 -0.0002074836
C 29 -0.0002074836
C 30 -0.0002074836
C 31 -0.0000171340
C 32 -0.0000171340
BOND ANGLES
5 4 3 Car Car Car 108.146
4 3 1 Car Car Car 107.636
16 11 7 Car Car Car 120.566
11 7 4 Car Car Car 119.652
20 14 19 Car Car Car 119.801
14 19 10 Car Car Car 119.408
31 30 23 Car Car Car 120.257
30 23 21 Car Car Car 120.028
28 32 29 Car Car Car 119.766
32 29 26 Car Car Car 120.127
3 4 5 Car Car Car 108.146
4 5 2 Car Car Nar 108.179
19 14 20 Car Car Car 119.801
14 20 9 Car Car Car 119.923
7 11 16 Car Car Car 120.566
11 16 8 Car Car Car 120.069
29 32 28 Car Car Car 119.766
32 28 25 Car Car Car 120.391
23 30 31 Car Car Car 120.257
30 31 27 Car Car Car 119.993
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
4 3 1 2 0.026
4 3 1 6 179.974
15 3 1 2 179.974
15 3 1 6 0.026
7 4 3 1 179.974
7 4 3 15 0.026
5 4 3 1 0.026
5 4 3 15 179.974
8 5 2 1 179.974
4 5 2 1 0.026
9 6 1 2 0.026
9 6 1 3 179.974
10 6 1 2 179.974
10 6 1 3 0.026
11 7 4 3 179.974
11 7 4 5 0.026
16 8 5 2 179.974
16 8 5 4 0.026
20 9 6 1 179.974
20 9 6 10 0.026
19 10 6 1 179.974
19 10 6 9 0.026
12 11 7 4 179.974
16 11 7 4 0.026
17 12 11 7 179.974
17 12 11 16 0.026
18 13 14 19 179.974
18 13 14 20 0.026
13 14 19 10 179.974
20 14 19 10 0.026
11 16 8 5 0.026
21 17 12 11 179.974
22 18 13 14 179.974
14 19 10 6 0.026
14 20 9 6 0.026
23 21 17 12 0.026
24 21 17 12 179.974
25 22 18 13 179.974
26 22 18 13 0.026
30 23 21 17 179.974
30 23 21 24 0.026
27 24 21 17 179.974
27 24 21 23 0.026
28 25 22 18 179.974
28 25 22 26 0.026
29 26 22 18 179.974
29 26 22 25 0.026
31 27 24 21 0.026
32 28 25 22 0.026
32 29 26 22 0.026
31 30 23 21 0.026
30 31 27 24 0.026
28 32 29 26 0.026
3 4 5 2 0.026
3 4 5 8 179.974
7 4 5 2 179.974
7 4 5 8 0.026
13 14 20 9 179.974
19 14 20 9 0.026
7 11 16 8 0.026
12 11 16 8 179.974
29 32 28 25 0.026
23 30 31 27 0.026
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