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3-(1,1-bis(4-methoxyphenyl)but-1-en-2-yl)-1H-indole
3-[1-ethyl-2,2-bis(4-methoxyphenyl)vinyl]-1H-indole |
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ID: BBC/444 Supplier:Aronis SMILES:c1(/C(=C(/c2ccc(cc2)OC)c2ccc(cc2)OC)CC)c[nH]c2c1cccc2 FORMULA: C26H25NO2
MASS: 383.4822
EXACT MASS: 383.1885290
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 C 6
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C 1 0.0000
C 2 1.3333 0.0000
C 3 2.2978 1.3215 0.0000
C 4 1.3310 2.3722 2.7717 0.0000
N 5 2.1504 3.4434 4.0663 1.3334 0.0000
C 6 1.3210 2.3665 3.5458 2.1458 2.1435 0.0000
C 7 2.1530 3.4451 4.4274 2.1603 1.3334 1.3270
C 8 3.5169 2.2978 1.3333 4.1047 5.3925 4.6626
C 9 2.6621 2.3041 1.3323 2.4420 3.7567 3.9781
C 10 3.9836 3.5123 2.3042 3.6468 4.9063 5.2989
C 11 4.6095 3.5203 2.3118 4.9237 6.2549 5.8430
C 12 3.9875 2.6542 2.3013 4.8873 6.0696 4.8846
C 13 2.3041 2.6621 2.3040 1.4518 2.6230 3.4597
C 14 2.3020 1.3288 2.3000 3.5589 4.4274 2.7723
C 15 4.6041 4.7933 3.9908 3.6101 4.4409 5.7241
C 16 6.1026 4.8002 4.0000 6.7714 8.0528 7.1271
C 17 3.5146 3.9899 3.5211 2.3734 3.1082 4.5180
C 18 5.3208 3.9875 3.5208 6.1947 7.3963 6.1926
C 19 4.7813 4.5916 3.5081 4.0988 5.1823 6.0398
C 20 5.8016 4.6095 3.5276 6.2234 7.5491 6.9734
C 21 2.4181 2.9911 4.3041 3.4574 3.4027 1.3305
O 22 7.4119 6.0985 5.3291 8.1004 9.3797 8.4000
O 23 5.7890 6.0892 5.3186 4.6722 5.2700 6.8176
C 24 3.3990 4.6257 5.6951 3.4577 2.4195 2.2972
C 25 6.0971 6.6556 6.1027 4.8369 5.0960 6.9341
C 26 7.9833 6.6500 6.1002 8.8287 10.0510 8.8272
C 27 2.6658 2.3084 3.5164 3.9922 4.4994 2.4504
C 28 3.5819 4.3098 5.6126 4.3950 3.9604 2.3033
C 29 3.9514 4.9724 6.1928 4.3845 3.5701 2.6495
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 5.6697 0.0000
C 9 4.5021 2.3040 0.0000
C 10 5.7692 2.6621 1.3216 0.0000
C 11 6.7306 1.3417 2.6542 2.2972 0.0000
C 12 6.0705 1.3235 3.5148 3.9857 2.3125 0.0000
C 13 3.6105 3.5210 1.3333 2.2978 3.9875 4.6053
C 14 4.0663 2.6585 3.5204 4.6042 4.0002 2.3055
C 15 5.6578 4.7974 2.6585 2.3019 4.5991 6.0908
C 16 8.2430 2.6667 4.7972 4.6100 2.3128 2.3148
C 17 4.3442 4.6126 2.3086 2.6625 4.7952 5.7967
C 18 7.3971 2.3013 4.6053 4.7943 2.6693 1.3333
C 19 6.2540 3.9800 2.2875 1.3179 3.4984 5.3035
C 20 7.9478 2.3118 3.9875 3.5181 1.3333 2.6693
C 21 2.2974 5.1900 5.0162 6.3263 6.4803 5.0696
O 22 9.5435 3.9958 6.0961 5.8010 3.5275 3.5288
O 23 6.5665 6.0963 3.9863 3.5184 5.7893 7.4002
C 24 1.3159 6.8985 5.8180 7.0829 8.0059 7.1818
C 25 6.4293 7.0481 4.8032 4.6147 6.9119 8.3101
C 26 10.0515 4.7971 7.0379 6.9139 4.6167 3.9958
C 27 3.7550 3.9873 4.6125 5.7959 5.3289 3.5176
C 28 2.6470 6.5236 6.2369 7.5569 7.8109 6.3712
C 29 2.2782 7.2645 6.5658 7.8750 8.4804 7.3106
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.9908 0.0000
C 15 2.3000 6.0930 0.0000
C 16 6.1003 4.6204 6.9119 0.0000
C 17 1.3278 5.3186 1.3349 7.0456 0.0000
C 18 5.7983 3.5235 7.0362 1.3386 6.9139 0.0000
C 19 2.6477 5.7834 1.3334 5.7869 2.3064 6.0814
C 20 5.3208 4.8063 5.7933 1.3350 6.0986 2.3125
C 21 4.6970 2.7673 6.9884 7.3833 5.8193 6.2797
O 22 7.4099 5.8092 8.0912 1.3291 8.3137 2.3112
O 23 3.5106 7.3998 1.3278 8.0915 2.3000 8.3043
C 24 4.8995 5.0323 6.8574 9.4147 5.5265 8.4885
C 25 3.9935 7.9844 2.3128 9.2247 2.6657 9.3174
C 26 8.3091 6.1018 9.2158 2.3039 9.3164 2.6625
C 27 4.8013 1.3288 7.0399 5.8068 6.0972 4.6075
C 28 5.7580 4.0660 8.0020 8.6859 6.7579 7.5479
C 29 5.8308 5.0316 7.9335 9.6116 6.6224 8.5551
C 19 C 20 C 21 O 22 O 23 C 24
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C 19 0.0000
C 20 4.5929 0.0000
C 21 7.1947 7.4651 0.0000
O 22 6.9020 2.3092 8.5747 0.0000
O 23 2.3148 6.9077 8.1186 9.2168 0.0000
C 24 7.5309 9.1963 2.6578 10.6944 7.6702 0.0000
C 25 3.5355 8.0950 8.2638 10.3979 1.3334 7.3792
C 26 8.0812 3.5266 8.8032 1.3344 10.3902 11.1169
C 27 6.9000 6.1035 1.8300 6.9187 8.3039 4.4238
C 28 8.3414 8.7970 1.3336 9.8536 9.0453 2.2984
C 29 8.4773 9.5739 2.3028 10.8345 8.8356 1.3165
C 25 C 26 C 27 C 28 C 29
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C 25 0.0000
C 26 11.5286 0.0000
C 27 8.7299 7.0393 0.0000
C 28 9.0315 10.0156 2.9765 0.0000
C 29 8.6281 11.1020 4.1174 1.3308 0.0000
ATOMIC CHARGES
C 1 0.0166213489
C 2 -0.0206249858
C 3 -0.0039100288
C 4 0.0985117096
N 5 -0.2438475655
C 6 0.0188424360
C 7 0.0813437114
C 8 -0.0001033434
C 9 -0.0001033434
C 10 0.0031024882
C 11 0.0031024882
C 12 0.0031024882
C 13 0.0031024882
C 14 0.0264143857
C 15 0.1387338872
C 16 0.1387338872
C 17 0.0369000785
C 18 0.0369000785
C 19 0.0369000785
C 20 0.0369000785
C 21 0.0015353833
O 22 -0.4714269525
O 23 -0.4714269525
C 24 0.0190976440
C 25 0.2524665708
C 26 0.2524665708
C 27 0.0050224340
C 28 0.0000983234
C 29 0.0015446126
BOND ANGLES
5 7 6 Nar Car Car 107.354
7 6 1 Car Car Car 108.794
15 19 10 Car Car Car 120.511
19 10 9 Car Car Car 120.146
16 20 11 Car Car Car 120.168
20 11 8 Car Car Car 119.590
24 29 28 Car Car Car 120.494
29 28 21 Car Car Car 119.602
6 7 5 Car Car Nar 107.354
7 5 4 Car Nar Car 108.207
28 29 24 Car Car Car 120.494
29 24 7 Car Car Car 119.860
10 19 15 Car Car Car 120.511
19 15 17 Car Car Car 119.629
11 20 16 Car Car Car 120.168
20 16 18 Car Car Car 119.752
TORSION ANGLES
3 2 1 4 0.026
3 2 1 6 179.974
14 2 1 4 179.974
14 2 1 6 0.026
8 3 2 1 179.974
8 3 2 14 0.026
9 3 2 1 0.026
9 3 2 14 179.974
5 4 1 2 179.974
5 4 1 6 0.026
7 5 4 1 0.026
7 6 1 2 179.974
7 6 1 4 0.026
21 6 1 2 0.026
21 6 1 4 179.974
24 7 6 1 179.974
24 7 6 21 0.026
5 7 6 1 0.026
5 7 6 21 179.974
11 8 3 2 179.974
11 8 3 9 0.026
12 8 3 2 0.026
12 8 3 9 179.974
10 9 3 2 179.974
10 9 3 8 0.026
13 9 3 2 0.026
13 9 3 8 179.974
19 10 9 3 179.974
19 10 9 13 0.026
20 11 8 3 179.974
20 11 8 12 0.026
18 12 8 3 179.974
18 12 8 11 0.026
17 13 9 3 179.974
17 13 9 10 0.026
27 14 2 1 0.026
27 14 2 3 179.974
23 15 17 13 179.974
19 15 17 13 0.026
22 16 18 12 179.974
20 16 18 12 0.026
15 17 13 9 0.026
16 18 12 8 0.026
15 19 10 9 0.026
16 20 11 8 0.026
28 21 6 1 179.974
28 21 6 7 0.026
26 22 16 18 0.026
26 22 16 20 179.974
25 23 15 17 0.026
25 23 15 19 179.974
29 24 7 6 0.026
29 24 7 5 179.974
29 28 21 6 0.026
24 29 28 21 0.026
6 7 5 4 0.026
24 7 5 4 179.974
28 29 24 7 0.026
10 19 15 17 0.026
10 19 15 23 179.974
11 20 16 18 0.026
11 20 16 22 179.974
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