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3-(2-Aminopropyl)indole monohydrochloride |
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ID: API-42742 CAS:879-36-7 Supplier:APIchem SMILES:[Cl-].[NH3+]C(Cc1c2c([nH]c1)cccc2)C ChemMol.com FORMULA: C11H15ClN2
MASS: 210.7032
EXACT MASS: 210.0923762
INTERATOMIC DISTANCES
Cl 1 N 2 N 3 C 4 C 5 C 6
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Cl 1 0.0000
N 2 7.3785 0.0000
N 3 3.3738 4.0465 0.0000
C 4 5.9487 1.7320 2.5788 0.0000
C 5 6.3785 1.0001 3.0519 1.0000 0.0000
C 6 4.9630 2.6458 1.6095 1.0000 1.7320 0.0000
C 7 4.6254 3.5071 1.6118 1.7763 2.6707 0.9941
C 8 3.6281 4.2572 0.9941 2.5818 3.3250 1.6117
C 9 4.2961 3.0842 0.9941 1.7763 2.0845 0.9940
C 10 5.9351 1.7321 2.8139 1.7320 1.0000 2.0000
C 11 5.2466 3.9112 2.5576 2.2532 3.2470 1.8227
C 12 3.3262 5.1909 1.8227 3.4782 4.2882 2.5575
C 13 5.0426 4.9112 2.9792 3.2419 4.2281 2.6956
C 14 4.1469 5.4721 2.6956 3.7443 4.6690 2.9792
H 15 6.5581 1.4156 3.1929 0.6200 1.0813 1.5968
H 16 5.9684 2.1829 2.6647 0.6201 1.5968 1.0813
H 17 6.7137 0.8743 3.3442 0.8743 0.6200 1.8397
H 18 4.5131 2.9388 1.4479 1.9693 1.9633 1.4478
H 19 7.9985 0.6200 4.6642 2.2900 1.6200 3.2380
H 20 7.4006 0.6201 4.1488 2.1115 1.1767 2.9084
H 21 7.4084 0.6200 4.0379 1.5201 1.1767 2.5121
H 22 5.3656 2.1115 2.1959 1.5200 1.1765 1.4956
H 23 5.7311 2.2901 2.8385 2.2900 1.6199 2.3716
H 24 6.5139 1.5201 3.4327 2.1114 1.1766 2.5558
H 25 2.8485 4.5302 0.6200 3.1515 3.5301 2.2072
H 26 5.8528 3.6484 3.0272 2.1272 3.1201 1.9872
H 27 2.7540 5.6728 1.9871 3.9873 4.7376 3.0271
H 28 5.5547 5.2538 3.5979 3.6504 4.6492 3.2152
H 29 4.1856 6.0858 3.2152 4.3603 5.2887 3.5979
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.6094 1.6094 0.0000
C 10 2.9905 3.3730 1.8351 0.0000
C 11 1.0000 1.7320 2.5961 3.7754 0.0000
C 12 1.7320 1.0000 2.5961 4.3729 2.0000 0.0000
C 13 1.7321 2.0000 3.3000 4.6904 1.0001 1.7321
C 14 2.0000 1.7321 3.3000 4.9431 1.7321 1.0001
H 15 2.2458 3.1295 2.3930 2.0295 2.5120 3.9761
H 16 1.4886 2.4292 2.0449 2.3452 1.7283 3.2183
H 17 2.6485 3.4439 2.4404 1.6200 3.0408 4.3518
H 18 2.2072 2.2072 0.6200 1.4314 3.1773 3.1773
H 19 4.0630 4.8487 3.7041 2.2901 4.3874 5.7667
H 20 3.8414 4.4939 3.1580 1.5201 4.3552 5.4631
H 21 3.2577 4.1014 3.1338 2.1115 3.5209 4.9815
H 22 2.4605 2.7678 1.2152 0.6199 3.3137 3.7673
H 23 3.3271 3.5470 1.9407 0.6200 4.1904 4.5368
H 24 3.5498 3.9829 2.4551 0.6200 4.2775 4.9822
H 25 2.2101 1.4479 1.4479 3.1514 3.1226 2.0432
H 26 1.4158 2.2901 2.8921 3.7907 0.6200 2.6200
H 27 2.2901 1.4158 2.8921 4.7176 2.6200 0.6200
H 28 2.2901 2.6200 3.8842 5.1882 1.4158 2.2901
H 29 2.6200 2.2901 3.8842 5.5552 2.2901 1.4158
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 3.5109 4.1324 0.0000
H 16 2.7283 3.3360 0.7971 0.0000
H 17 4.0403 4.6011 0.5870 1.3134 0.0000
H 18 3.9140 3.9140 2.5445 2.3803 2.4451 0.0000
H 19 5.3847 5.9998 1.8777 2.6726 1.4158 3.5505
H 20 5.3496 5.8358 1.9301 2.6421 1.3471 2.8925
H 21 4.5157 5.1576 1.0254 1.8217 0.6950 3.1106
H 22 4.1849 4.3726 1.9809 2.0776 1.7346 0.8545
H 23 5.0559 5.2032 2.6367 2.8867 2.2400 1.3907
H 24 5.2208 5.5244 2.2546 2.7299 1.7346 2.0339
H 25 3.4394 3.0069 3.7703 3.2745 3.8775 1.7221
H 26 1.4158 2.2901 2.2337 1.5253 2.8047 3.4234
H 27 2.2901 1.4158 4.5143 3.7771 4.8545 3.4234
H 28 0.6200 1.4158 3.8388 3.0897 4.3968 4.4924
H 29 1.4158 0.6200 4.7361 3.9390 5.2137 4.4924
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 0.8768 1.2400 0.0000
H 22 2.7145 2.0380 2.3521 0.0000
H 23 2.8059 1.9721 2.7145 0.8768 0.0000
H 24 1.9721 1.1121 2.0380 1.2400 0.8768 0.0000
H 25 5.1502 4.5724 4.5724 2.5545 3.0606 3.7559
H 26 4.0660 4.1497 3.1893 3.4072 4.2717 4.2307
H 27 6.2627 5.9027 5.5036 4.1004 4.8108 5.3356
H 28 5.6850 5.7318 4.8085 4.7108 5.5866 5.6932
H 29 6.6078 6.4548 5.7603 4.9793 5.8016 6.1399
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 3.6199 0.0000
H 27 2.0175 3.2400 0.0000
H 28 4.0585 1.6200 2.8059 0.0000
H 29 3.4575 2.8059 1.6200 1.6200 0.0000
ATOMIC CHARGES
Cl 1 0.0000000000
N 2 0.2207653306
N 3 -0.3603645824
C 4 0.0171436347
C 5 -0.0231302916
C 6 -0.0170650652
C 7 0.0030163886
C 8 0.0467326217
C 9 0.0061038602
C 10 -0.0214052399
C 11 -0.0523236404
C 12 -0.0377908073
C 13 -0.0610664182
C 14 -0.0597838308
H 15 0.0368657051
H 16 0.0368657051
H 17 0.0850256871
H 18 0.0809763757
H 19 0.1996732600
H 20 0.1996732600
H 21 0.1996732600
H 22 0.0284114387
H 23 0.0284114387
H 24 0.0284114387
H 25 0.1653428564
H 26 0.0624170554
H 27 0.0638210581
H 28 0.0617775400
H 29 0.0618219610
BOND ANGLES
19 2 5 HC N3+ C3 179.974
2 5 10 N3+ C3 C3 120.007
2 5 17 N3+ C3 HC 59.996
20 2 5 HC N3+ C3 89.998
2 5 10 N3+ C3 C3 120.007
2 5 17 N3+ C3 HC 59.996
21 2 5 HC N3+ C3 90.005
2 5 10 N3+ C3 C3 120.007
2 5 17 N3+ C3 HC 59.996
5 2 19 C3 N3+ HC 179.974
20 2 19 HC N3+ HC 89.997
21 2 19 HC N3+ HC 90.000
5 2 20 C3 N3+ HC 89.998
19 2 20 HC N3+ HC 89.997
21 2 20 HC N3+ HC 179.974
5 2 21 C3 N3+ HC 90.005
19 2 21 HC N3+ HC 90.000
20 2 21 HC N3+ HC 179.974
9 3 8 Car Nar Car 108.092
3 8 12 Nar Car Car 132.144
25 3 8 HC Nar Car 125.954
3 8 12 Nar Car Car 132.144
8 3 9 Car Nar Car 108.092
3 9 18 Nar Car HC 125.948
25 3 9 HC Nar Car 125.953
3 9 18 Nar Car HC 125.948
8 3 25 Car Nar HC 125.954
9 3 25 Car Nar HC 125.953
6 4 5 Car C3 C3 120.001
4 5 10 C3 C3 C3 119.999
4 5 17 C3 C3 HC 59.999
15 4 5 HC C3 C3 80.004
4 5 10 C3 C3 C3 119.999
4 5 17 C3 C3 HC 59.999
16 4 5 HC C3 C3 159.997
4 5 10 C3 C3 C3 119.999
4 5 17 C3 C3 HC 59.999
5 4 6 C3 C3 Car 120.001
4 6 7 C3 Car Car 125.951
4 6 9 C3 Car Car 125.947
15 4 6 HC C3 Car 159.995
4 6 7 C3 Car Car 125.951
4 6 9 C3 Car Car 125.947
16 4 6 HC C3 Car 80.001
4 6 7 C3 Car Car 125.951
4 6 9 C3 Car Car 125.947
5 4 15 C3 C3 HC 80.004
6 4 15 Car C3 HC 159.995
16 4 15 HC C3 HC 79.993
5 4 16 C3 C3 HC 159.997
6 4 16 Car C3 HC 80.001
15 4 16 HC C3 HC 79.993
17 5 10 HC C3 C3 179.974
5 10 22 C3 C3 HC 90.002
5 10 23 C3 C3 HC 179.974
5 10 24 C3 C3 HC 89.998
10 5 17 C3 C3 HC 179.974
9 6 7 Car Car Car 108.101
6 7 8 Car Car Car 107.850
6 7 11 Car Car Car 132.149
7 6 9 Car Car Car 108.101
6 9 18 Car Car HC 125.951
11 7 8 Car Car Car 120.001
7 8 12 Car Car Car 120.001
8 7 11 Car Car Car 120.001
7 11 13 Car Car Car 120.001
7 11 26 Car Car HC 120.001
23 10 22 HC C3 HC 90.007
24 10 22 HC C3 HC 179.974
22 10 23 HC C3 HC 90.007
24 10 23 HC C3 HC 89.994
22 10 24 HC C3 HC 179.974
23 10 24 HC C3 HC 89.994
26 11 13 HC Car Car 119.998
11 13 14 Car Car Car 119.998
11 13 28 Car Car HC 120.000
13 11 26 Car Car HC 119.998
27 12 14 HC Car Car 119.998
12 14 29 Car Car HC 120.000
14 12 27 Car Car HC 119.998
28 13 14 HC Car Car 120.002
13 14 29 Car Car HC 120.002
14 13 28 Car Car HC 120.002
TORSION ANGLES
19 2 5 4 179.974
19 2 5 10 0.026
19 2 5 17 179.974
20 2 5 4 179.974
20 2 5 10 0.026
20 2 5 17 179.974
21 2 5 4 0.026
21 2 5 10 179.974
21 2 5 17 0.026
9 3 8 7 0.026
9 3 8 12 179.974
25 3 8 7 179.974
25 3 8 12 0.026
8 3 9 6 0.026
8 3 9 18 179.974
25 3 9 6 179.974
25 3 9 18 0.026
6 4 5 2 179.974
6 4 5 10 0.026
6 4 5 17 179.974
15 4 5 2 0.026
15 4 5 10 179.974
15 4 5 17 0.026
16 4 5 2 0.026
16 4 5 10 179.974
16 4 5 17 0.026
5 4 6 7 179.974
5 4 6 9 0.026
15 4 6 7 0.026
15 4 6 9 179.974
16 4 6 7 0.026
16 4 6 9 179.974
2 5 10 22 179.974
2 5 10 23 0.026
2 5 10 24 0.026
4 5 10 22 0.026
4 5 10 23 179.974
4 5 10 24 179.974
17 5 10 22 0.026
17 5 10 23 179.974
17 5 10 24 179.974
4 6 7 8 179.974
4 6 7 11 0.026
9 6 7 8 0.026
9 6 7 11 179.974
4 6 9 3 179.974
4 6 9 18 0.026
7 6 9 3 0.026
7 6 9 18 179.974
6 7 8 3 0.026
6 7 8 12 179.974
11 7 8 3 179.974
11 7 8 12 0.026
6 7 11 13 179.974
6 7 11 26 0.026
8 7 11 13 0.026
8 7 11 26 179.974
3 8 12 14 179.974
3 8 12 27 0.026
7 8 12 14 0.026
7 8 12 27 179.974
7 11 13 14 0.026
7 11 13 28 179.974
26 11 13 14 179.974
26 11 13 28 0.026
8 12 14 13 0.026
8 12 14 29 179.974
27 12 14 13 179.974
27 12 14 29 0.026
11 13 14 12 0.026
11 13 14 29 179.974
28 13 14 12 179.974
28 13 14 29 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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