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5-Benzyloxyindole-3-acetonitrile |
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ID: API-45737 CAS:2436-15-9 Supplier:APIchem SMILES:O(c1cc2c([nH]cc2CC#N)cc1)Cc1ccccc1 ChemMol.com FORMULA: C17H14N2O
MASS: 262.3059
EXACT MASS: 262.1106131
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.9773 0.0000
N 3 5.9281 3.7387 0.0000
C 4 2.6458 1.6117 3.6208 0.0000
C 5 3.0000 0.9941 4.1768 1.0000 0.0000
C 6 3.5497 1.6095 2.6457 0.9941 1.6118 0.0000
C 7 1.7321 2.5575 4.2437 1.0000 1.7320 1.8227
C 8 4.2473 0.9940 2.7450 1.6094 1.6094 0.9941
C 9 1.0000 2.9792 5.2196 1.7321 2.0000 2.6956
C 10 2.6458 1.8227 5.1653 1.7320 1.0000 2.5576
C 11 3.9283 2.5788 2.0000 1.7764 2.5819 1.0000
C 12 1.7320 2.6956 5.6196 2.0000 1.7321 2.9792
C 13 1.0000 4.5992 6.8831 3.4641 3.6055 4.4208
C 14 1.7321 5.5765 7.6339 4.3590 4.5826 5.2800
C 15 2.6458 6.2794 8.5739 5.1962 5.2915 6.1500
C 16 2.0000 5.9755 7.5460 4.5826 5.0001 5.4101
C 17 4.9282 3.0519 1.0000 2.6708 3.3251 1.7320
C 18 3.4641 7.2370 9.3493 6.0828 6.2450 7.0111
C 19 3.0000 6.9750 8.4167 5.5678 6.0000 6.3720
C 20 3.6055 7.5488 9.2776 6.2450 6.5575 7.1096
H 21 1.8397 3.0271 4.1165 1.4158 2.2901 1.9871
H 22 4.4380 0.6200 4.1221 2.2100 1.4478 2.2072
H 23 4.8521 1.4478 2.4148 2.2072 2.2072 1.4479
H 24 3.1408 1.9872 5.5671 2.2901 1.4158 3.0272
H 25 4.0734 3.1928 1.9884 2.2458 3.1295 1.5967
H 26 3.3488 2.6646 2.5914 1.4886 2.4292 1.0812
H 27 1.8397 3.2152 6.2393 2.6200 2.2901 3.5979
H 28 1.5967 4.8799 7.3938 3.8917 3.8981 4.8716
H 29 1.0812 4.0967 6.6350 3.1022 3.1102 4.0869
H 30 2.8292 6.1804 8.7157 5.2331 5.2101 6.2116
H 31 1.7732 5.6713 7.0085 4.2029 4.7206 4.9727
H 32 4.0130 7.6919 9.9236 6.6018 6.7055 7.5462
H 33 3.3533 7.2892 8.4638 5.8194 6.3328 6.5642
H 34 4.2100 8.1629 9.8140 6.8428 7.1725 7.6940
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.5961 0.0000
C 9 1.0001 3.3000 0.0000
C 10 2.0000 2.5961 1.7321 0.0000
C 11 2.2533 1.7764 3.2419 3.4783 0.0000
C 12 1.7321 3.3000 1.0000 1.0001 3.7444 0.0000
C 13 2.6458 5.0189 1.7320 3.0000 4.8850 2.0000
C 14 3.4642 5.9447 2.6458 4.0001 5.6379 3.0000
C 15 4.3590 6.7446 3.4641 4.5826 6.5741 3.6055
C 16 3.6056 6.1919 3.0000 4.5827 5.5925 3.6056
C 17 3.2470 2.0846 4.2281 4.2883 1.0000 4.6691
C 18 5.1962 7.6576 4.3589 5.5678 7.3580 4.5826
C 19 4.5826 7.1756 4.0000 5.5678 6.4959 4.5826
C 20 5.2915 7.8510 4.5826 6.0000 7.3232 5.0000
H 21 0.6200 2.8921 1.4158 2.6200 2.1272 2.2901
H 22 3.1226 1.4478 3.4394 2.0431 3.1515 3.0069
H 23 3.1773 0.6200 3.9140 3.1773 1.9694 3.9140
H 24 2.6200 2.8921 2.2901 0.6200 3.9874 1.4158
H 25 2.5120 2.3930 3.5109 3.9761 0.6199 4.1324
H 26 1.7283 2.0449 2.7283 3.2183 0.6201 3.3360
H 27 2.2901 3.8842 1.4158 1.4158 4.3604 0.6200
H 28 3.1512 5.3925 2.1828 3.1671 5.4040 2.1943
H 29 2.4060 4.5955 1.4155 2.4267 4.6559 1.4332
H 30 4.4727 6.7271 3.5191 4.4187 6.7201 3.4849
H 31 3.2070 5.8026 2.7430 4.4187 5.0805 3.4849
H 32 5.7415 8.1581 4.8707 5.9770 7.9279 5.0104
H 33 4.8213 7.4144 4.3433 5.9770 6.5958 5.0104
H 34 5.8809 8.4507 5.1927 6.6200 7.8756 5.6199
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0001 0.0000
C 15 1.7321 1.0000 0.0000
C 16 1.7321 1.0000 1.7320 0.0000
C 17 5.8839 6.6356 7.5739 6.5657 0.0000
C 18 2.6458 1.7320 1.0000 2.0000 8.3531 0.0000
C 19 2.6458 1.7320 2.0000 1.0000 7.4511 1.7320
C 20 3.0000 2.0000 1.7320 1.7320 8.2977 1.0000
H 21 2.8292 3.5192 4.4727 3.4850 3.1201 5.2331
H 22 4.9773 5.9700 6.6121 6.4366 3.5301 7.5885
H 23 5.6361 6.5567 7.3630 6.7816 1.9634 8.2727
H 24 3.3533 4.3434 4.8213 5.0105 4.7377 5.8194
H 25 5.0605 5.7338 6.7002 5.5791 1.0812 7.4269
H 26 4.3210 5.0441 5.9916 4.9757 1.5968 6.7579
H 27 1.7732 2.7431 3.2070 3.4849 5.2887 4.2029
H 28 0.6199 1.0812 1.4156 2.0295 6.3981 2.4060
H 29 0.6199 1.5968 2.1829 2.3451 5.6436 3.1512
H 30 1.8397 1.4158 0.6200 2.2901 7.7176 1.4158
H 31 1.8397 1.4158 2.2901 0.6201 6.0387 2.6200
H 32 3.1408 2.2900 1.4157 2.6199 8.9255 0.6200
H 33 3.1408 2.2901 2.6200 1.4158 7.5214 2.2901
H 34 3.6200 2.6199 2.2900 2.2900 8.8414 1.4158
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.0000 0.0000
H 21 4.4187 5.2101 0.0000
H 22 7.4361 7.9608 3.6199 0.0000
H 23 7.7597 8.4520 3.4234 1.7220 0.0000
H 24 5.9770 6.3328 3.2400 2.0175 3.4234 0.0000
H 25 6.4337 7.3081 2.2337 3.7702 2.5445 4.5143
H 26 5.8761 6.7070 1.5253 3.2744 2.3803 3.7771
H 27 4.4187 4.7206 2.8059 3.4575 4.4924 1.6200
H 28 2.8113 2.9561 3.3946 5.1988 6.0125 3.4185
H 29 3.2657 3.5888 2.7170 4.4374 5.2155 2.7467
H 30 2.6200 2.2901 4.6667 6.4618 7.3470 4.5826
H 31 1.4158 2.2901 3.0074 6.1680 6.3762 4.9003
H 32 2.2900 1.4158 5.8080 8.0136 8.7761 6.1810
H 33 0.6200 1.4158 4.5826 7.7787 7.9811 6.4201
H 34 1.4157 0.6200 5.7745 8.5787 9.0487 6.9508
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.7971 0.0000
H 27 4.7361 3.9390 0.0000
H 28 5.6143 4.8584 1.7992 0.0000
H 29 4.9018 4.1300 1.1541 0.7970 0.0000
H 30 6.8994 6.1602 3.0074 1.3415 2.1355 0.0000
H 31 5.0299 4.4608 3.4724 2.2860 2.3980 2.8059
H 32 8.0145 7.3332 4.5826 2.8161 3.5955 1.6199
H 33 6.4755 5.9773 4.9003 3.3700 3.7574 3.2400
H 34 7.8357 7.2572 5.3371 3.5650 4.2079 2.8059
H 31 H 32 H 33 H 34
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H 31 0.0000
H 32 3.2400 0.0000
H 33 1.6200 2.8059 0.0000
H 34 2.8059 1.6200 1.6199 0.0000
ATOMIC CHARGES
O 1 -0.4873575935
N 2 -0.3603346596
N 3 -0.1962243166
C 4 0.0072426987
C 5 0.0469871258
C 6 -0.0085106898
C 7 -0.0104804193
C 8 0.0068798086
C 9 0.1216832898
C 10 -0.0343380969
C 11 0.0617845611
C 12 -0.0179499543
C 13 0.1146319368
C 14 -0.0104012923
C 15 -0.0553591386
C 16 -0.0553591386
C 17 0.0672531219
C 18 -0.0613951828
C 19 -0.0613951828
C 20 -0.0617390150
H 21 0.0660669442
H 22 0.1653432736
H 23 0.0810040252
H 24 0.0639345248
H 25 0.0467359937
H 26 0.0467359937
H 27 0.0654651165
H 28 0.0747652751
H 29 0.0747652751
H 30 0.0621358976
H 31 0.0621358976
H 32 0.0617677771
H 33 0.0617677771
H 34 0.0617583660
BOND ANGLES
13 1 9 C3 O3 Car 119.999
1 9 12 O3 Car Car 120.001
9 1 13 Car O3 C3 119.999
1 13 14 O3 C3 Car 120.001
1 13 28 O3 C3 HC 160.002
1 13 29 O3 C3 HC 80.000
8 2 5 Car Nar Car 108.101
2 5 10 Nar Car Car 132.149
22 2 5 HC Nar Car 125.949
2 5 10 Nar Car Car 132.149
5 2 8 Car Nar Car 108.101
2 8 23 Nar Car HC 125.951
22 2 8 HC Nar Car 125.950
2 8 23 Nar Car HC 125.951
5 2 22 Car Nar HC 125.949
8 2 22 Car Nar HC 125.950
6 4 5 Car Car Car 107.855
4 5 10 Car Car Car 120.001
7 4 5 Car Car Car 120.001
4 5 10 Car Car Car 120.001
5 4 6 Car Car Car 107.855
4 6 8 Car Car Car 108.092
4 6 11 Car Car C3 125.957
7 4 6 Car Car Car 132.144
4 6 8 Car Car Car 108.092
4 6 11 Car Car C3 125.957
5 4 7 Car Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 21 Car Car HC 120.001
6 4 7 Car Car Car 132.144
4 7 9 Car Car Car 120.001
4 7 21 Car Car HC 120.001
11 6 8 C3 Car Car 125.951
6 8 23 Car Car HC 125.948
8 6 11 Car Car C3 125.951
6 11 17 Car C3 C1 120.001
6 11 25 Car C3 HC 159.994
6 11 26 Car C3 HC 79.992
21 7 9 HC Car Car 119.998
7 9 12 Car Car Car 119.998
9 7 21 Car Car HC 119.998
24 10 12 HC Car Car 119.998
10 12 27 Car Car HC 120.000
12 10 24 Car Car HC 119.998
25 11 17 HC C3 C1 80.004
26 11 17 HC C3 C1 160.007
17 11 25 C1 C3 HC 80.004
26 11 25 HC C3 HC 80.002
17 11 26 C1 C3 HC 160.007
25 11 26 HC C3 HC 80.002
28 13 14 HC C3 Car 79.997
13 14 15 C3 Car Car 120.001
13 14 16 C3 Car Car 119.998
29 13 14 HC C3 Car 159.999
13 14 15 C3 Car Car 120.001
13 14 16 C3 Car Car 119.998
14 13 28 Car C3 HC 79.997
29 13 28 HC C3 HC 80.002
14 13 29 Car C3 HC 159.999
28 13 29 HC C3 HC 80.002
16 14 15 Car Car Car 120.001
14 15 18 Car Car Car 119.999
14 15 30 Car Car HC 120.001
15 14 16 Car Car Car 120.001
14 16 19 Car Car Car 120.001
14 16 31 Car Car HC 119.997
30 15 18 HC Car Car 120.001
15 18 20 Car Car Car 120.001
15 18 32 Car Car HC 119.998
18 15 30 Car Car HC 120.001
31 16 19 HC Car Car 120.002
16 19 20 Car Car Car 119.999
16 19 33 Car Car HC 120.001
19 16 31 Car Car HC 120.002
32 18 20 HC Car Car 120.002
18 20 34 Car Car HC 120.002
20 18 32 Car Car HC 120.002
33 19 20 HC Car Car 120.001
19 20 34 Car Car HC 119.998
20 19 33 Car Car HC 120.001
TORSION ANGLES
13 1 9 7 179.974
13 1 9 12 0.026
9 1 13 14 179.974
9 1 13 28 0.026
9 1 13 29 0.026
8 2 5 4 0.026
8 2 5 10 179.974
22 2 5 4 179.974
22 2 5 10 0.026
5 2 8 6 0.026
5 2 8 23 179.974
22 2 8 6 179.974
22 2 8 23 0.026
6 4 5 2 0.026
6 4 5 10 179.974
7 4 5 2 179.974
7 4 5 10 0.026
5 4 6 8 0.026
5 4 6 11 179.974
7 4 6 8 179.974
7 4 6 11 0.026
5 4 7 9 0.026
5 4 7 21 179.974
6 4 7 9 179.974
6 4 7 21 0.026
2 5 10 12 179.974
2 5 10 24 0.026
4 5 10 12 0.026
4 5 10 24 179.974
4 6 8 2 0.026
4 6 8 23 179.974
11 6 8 2 179.974
11 6 8 23 0.026
4 6 11 17 179.974
4 6 11 25 0.026
4 6 11 26 0.026
8 6 11 17 0.026
8 6 11 25 179.974
8 6 11 26 179.974
4 7 9 1 179.974
4 7 9 12 0.026
21 7 9 1 0.026
21 7 9 12 179.974
1 9 12 10 179.974
1 9 12 27 0.026
7 9 12 10 0.026
7 9 12 27 179.974
5 10 12 9 0.026
5 10 12 27 179.974
24 10 12 9 179.974
24 10 12 27 0.026
6 11 17 3 0.026
25 11 17 3 179.974
26 11 17 3 179.974
1 13 14 15 179.974
1 13 14 16 0.026
28 13 14 15 0.026
28 13 14 16 179.974
29 13 14 15 0.026
29 13 14 16 179.974
13 14 15 18 179.974
13 14 15 30 0.026
16 14 15 18 0.026
16 14 15 30 179.974
13 14 16 19 179.974
13 14 16 31 0.026
15 14 16 19 0.026
15 14 16 31 179.974
14 15 18 20 0.026
14 15 18 32 179.974
30 15 18 20 179.974
30 15 18 32 0.026
14 16 19 20 0.026
14 16 19 33 179.974
31 16 19 20 179.974
31 16 19 33 0.026
15 18 20 19 0.026
15 18 20 34 179.974
32 18 20 19 179.974
32 18 20 34 0.026
16 19 20 18 0.026
16 19 20 34 179.974
33 19 20 18 179.974
33 19 20 34 0.026
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