3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.4514 -0.3479 -3.4599 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 2.5559 -1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 -2.0119 1.7052 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.9569 -0.2216 2.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 -2.2294 0.9621 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5082 0.4956 0.7751 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 -1.0432 1.6658 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2025 -1.2532 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2162 -1.9719 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 -2.7861 -1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 -0.4794 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 -2.9755 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 -3.7314 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 -1.5979 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 1.8007 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 0.2326 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 2.3873 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 1.3862 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0271 2.5026 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 3.7404 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 1.5020 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 3.8435 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 4.4548 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 0.3369 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 0.1974 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 -0.5364 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -0.8717 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 -1.6055 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 -1.7731 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 -0.5342 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 -1.2609 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -2.6318 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -2.1112 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 -3.3538 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 0.0697 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 -1.1558 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5345 -3.7119 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5134 -2.2987 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 -4.5060 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 -4.2436 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6403 -0.7810 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8167 -2.3309 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 -1.2136 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 -0.7464 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 2.0357 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 4.2381 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 4.4170 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 5.4987 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 0.9151 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 -2.3213 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 -2.6175 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 21 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
M CHG 2 3 -1 7 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2-iodo-5-nitrophenyl)-[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]methanone
4.2 InChI
InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3
4.3 InChIKey
ZUHIXXCLLBMBDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])I
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
