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3-Indoleacetamide |
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ID: API-42743 CAS:879-37-8 Supplier:APIchem SMILES:O=C(N)Cc1c2c([nH]c1)cccc2 ChemMol.com FORMULA: C10H10N2O
MASS: 174.1992
EXACT MASS: 174.0793130
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 2.8139 0.0000
N 3 1.7320 4.0464 0.0000
C 4 2.9906 1.6117 3.5072 0.0000
C 5 2.0000 1.6094 2.6458 0.9941 0.0000
C 6 3.3731 0.9941 4.2573 1.0000 1.6117 0.0000
C 7 1.7321 2.5788 1.7320 1.7764 1.0001 2.5819
C 8 1.8352 0.9940 3.0842 1.6095 0.9940 1.6095
C 9 3.7756 2.5576 3.9113 1.0000 1.8228 1.7320
C 10 4.3731 1.8228 5.1910 1.7320 2.5576 1.0000
C 11 4.6905 2.9792 4.9112 1.7320 2.6956 2.0000
C 12 4.9432 2.6956 5.4721 2.0000 2.9792 1.7320
C 13 1.0000 3.0518 1.0000 2.6708 1.7320 3.3251
H 14 2.0295 3.1928 1.4156 2.2459 1.5968 3.1295
H 15 2.3451 2.6646 2.1829 1.4887 1.0813 2.4293
H 16 1.4315 1.4478 2.9388 2.2073 1.4478 2.2073
H 17 3.1515 0.6201 4.5302 2.2101 2.2072 1.4479
H 18 3.7908 3.0271 3.6485 1.4158 1.9872 2.2901
H 19 4.7178 1.9872 5.6729 2.2901 3.0271 1.4158
H 20 5.1882 3.5979 5.2538 2.2900 3.2152 2.6199
H 21 5.5553 3.2152 6.0858 2.6199 3.5979 2.2900
H 22 1.8397 4.4328 0.6200 4.0486 3.1408 4.7404
H 23 2.2901 4.3432 0.6200 3.5780 2.8292 4.4215
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7764 0.0000
C 9 2.2533 2.5962 0.0000
C 10 3.4783 2.5962 2.0000 0.0000
C 11 3.2418 3.3000 1.0000 1.7320 0.0000
C 12 3.7443 3.3000 1.7320 1.0000 1.0000 0.0000
C 13 1.0000 2.0845 3.2470 4.2883 4.2280 4.6690
H 14 0.6199 2.3930 2.5121 3.9762 3.5109 4.1324
H 15 0.6200 2.0449 1.7284 3.2183 2.7283 3.3360
H 16 1.9694 0.6200 3.1774 3.1774 3.9140 3.9140
H 17 3.1516 1.4479 3.1227 2.0433 3.4394 3.0069
H 18 2.1272 2.8922 0.6200 2.6200 1.4158 2.2901
H 19 3.9874 2.8922 2.6200 0.6200 2.2901 1.4158
H 20 3.6503 3.8842 1.4157 2.2900 0.6200 1.4158
H 21 4.3603 3.8842 2.2900 1.4157 1.4158 0.6200
H 22 2.2901 3.4460 4.5069 5.6984 5.5057 6.0326
H 23 1.8397 3.4268 3.8238 5.3024 4.8153 5.4712
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 1.0812 0.0000
H 15 1.5967 0.7971 0.0000
H 16 1.9634 2.5445 2.3803 0.0000
H 17 3.5302 3.7703 3.2745 1.7221 0.0000
H 18 3.1201 2.2338 1.5254 3.4235 3.6200 0.0000
H 19 4.7377 4.5143 3.7772 3.4235 2.0176 3.2400
H 20 4.6492 3.8388 3.0897 4.4924 4.0585 1.6199
H 21 5.2887 4.7361 3.9390 4.4924 3.4575 2.8059
H 22 1.4158 2.0285 2.7807 3.2011 4.8699 4.2623
H 23 1.4158 1.3414 2.1355 3.3735 4.8699 3.4731
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 2.8059 0.0000
H 21 1.6199 1.6200 0.0000
H 22 6.1535 5.8624 6.6496 0.0000
H 23 5.8243 5.0931 6.0720 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.2756750268
N 2 -0.3603553996
N 3 -0.3290524117
C 4 0.0032802648
C 5 -0.0136382192
C 6 0.0467418297
C 7 0.0508623591
C 8 0.0063678288
C 9 -0.0523145516
C 10 -0.0377906846
C 11 -0.0610663000
C 12 -0.0597838298
C 13 0.2148761703
H 14 0.0407519905
H 15 0.0407519905
H 16 0.0809855762
H 17 0.1653429917
H 18 0.0624171724
H 19 0.0638210586
H 20 0.0617775405
H 21 0.0618219610
H 22 0.1449388446
H 23 0.1449388446
BOND ANGLES
8 2 6 Car Nar Car 108.103
2 6 10 Nar Car Car 132.151
17 2 6 HC Nar Car 125.944
2 6 10 Nar Car Car 132.151
6 2 8 Car Nar Car 108.103
2 8 16 Nar Car HC 125.951
17 2 8 HC Nar Car 125.953
2 8 16 Nar Car HC 125.951
6 2 17 Car Nar HC 125.944
8 2 17 Car Nar HC 125.953
22 3 13 HC Nam C2 120.006
23 3 13 HC Nam C2 119.997
13 3 22 C2 Nam HC 120.006
23 3 22 HC Nam HC 119.997
13 3 23 C2 Nam HC 119.997
22 3 23 HC Nam HC 119.997
6 4 5 Car Car Car 107.848
4 5 7 Car Car C3 125.942
4 5 8 Car Car Car 108.103
9 4 5 Car Car Car 132.151
4 5 7 Car Car C3 125.942
4 5 8 Car Car Car 108.103
5 4 6 Car Car Car 107.848
4 6 10 Car Car Car 120.001
9 4 6 Car Car Car 120.001
4 6 10 Car Car Car 120.001
5 4 9 Car Car Car 132.151
4 9 11 Car Car Car 119.999
4 9 18 Car Car HC 120.001
6 4 9 Car Car Car 120.001
4 9 11 Car Car Car 119.999
4 9 18 Car Car HC 120.001
8 5 7 Car Car C3 125.955
5 7 13 Car C3 C2 119.994
5 7 14 Car C3 HC 160.011
5 7 15 Car C3 HC 80.000
7 5 8 C3 Car Car 125.955
5 8 16 Car Car HC 125.951
14 7 13 HC C3 C2 79.995
15 7 13 HC C3 C2 160.005
13 7 14 C2 C3 HC 79.995
15 7 14 HC C3 HC 80.010
13 7 15 C2 C3 HC 160.005
14 7 15 HC C3 HC 80.010
18 9 11 HC Car Car 120.001
9 11 12 Car Car Car 120.001
9 11 20 Car Car HC 119.998
11 9 18 Car Car HC 120.001
19 10 12 HC Car Car 120.001
10 12 21 Car Car HC 119.998
12 10 19 Car Car HC 120.001
20 11 12 HC Car Car 120.002
11 12 21 Car Car HC 120.002
12 11 20 Car Car HC 120.002
TORSION ANGLES
8 2 6 4 0.026
8 2 6 10 179.974
17 2 6 4 179.974
17 2 6 10 0.026
6 2 8 5 0.026
6 2 8 16 179.974
17 2 8 5 179.974
17 2 8 16 0.026
22 3 13 1 0.026
22 3 13 7 179.974
23 3 13 1 179.974
23 3 13 7 0.026
6 4 5 7 179.974
6 4 5 8 0.026
9 4 5 7 0.026
9 4 5 8 179.974
5 4 6 2 0.026
5 4 6 10 179.974
9 4 6 2 179.974
9 4 6 10 0.026
5 4 9 11 179.974
5 4 9 18 0.026
6 4 9 11 0.026
6 4 9 18 179.974
4 5 7 13 179.974
4 5 7 14 0.026
4 5 7 15 0.026
8 5 7 13 0.026
8 5 7 14 179.974
8 5 7 15 179.974
4 5 8 2 0.026
4 5 8 16 179.974
7 5 8 2 179.974
7 5 8 16 0.026
2 6 10 12 179.974
2 6 10 19 0.026
4 6 10 12 0.026
4 6 10 19 179.974
5 7 13 1 0.026
5 7 13 3 179.974
14 7 13 1 179.974
14 7 13 3 0.026
15 7 13 1 179.974
15 7 13 3 0.026
4 9 11 12 0.026
4 9 11 20 179.974
18 9 11 12 179.974
18 9 11 20 0.026
6 10 12 11 0.026
6 10 12 21 179.974
19 10 12 11 179.974
19 10 12 21 0.026
9 11 12 10 0.026
9 11 12 21 179.974
20 11 12 10 179.974
20 11 12 21 0.026
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