3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
3.4797 1.3850 1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5325 0.6004 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 -1.0049 -1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 1.5597 -0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 1.2169 -1.8757 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1055 -0.5703 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2012 0.2649 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 0.2684 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 0.9382 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5417 -0.1692 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 0.9825 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 1.5720 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -0.2262 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2794 -1.9638 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 0.1083 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 -0.1187 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -1.6119 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 -1.4820 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5402 -2.4692 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 0.7175 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 0.1943 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 -0.9271 2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5616 -2.5175 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 -2.2402 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 1.5533 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7297 1.0530 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 2.8865 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9645 0.7986 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8919 1.9108 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 1.8002 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 0.0490 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 2.3816 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 2.5165 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -2.6485 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4768 -1.1884 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 2.1838 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5842 -2.0329 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 -1.7113 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6802 -3.5432 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2495 1.7950 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 -0.7546 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 -3.5396 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 -3.0460 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 0.7764 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 1.5299 3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6080 1.7041 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8633 1.6263 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 0.2059 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 3.7053 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 3.0489 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 2.9374 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 18 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
14 34 1 0 0 0 0
15 22 2 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-N-[2-(2-ethoxyphenyl)ethyl]-3-(7-methoxy-1H-indol-3-yl)prop-2-enamide
4.2 InChI
InChI=1S/C22H24N2O3/c1-3-27-19-9-5-4-7-16(19)13-14-23-21(25)12-11-17-15-24-22-18(17)8-6-10-20(22)26-2/h4-12,15,24H,3,13-14H2,1-2H3,(H,23,25)/b12-11+
4.3 InChIKey
CQZPBIZGVIRKOC-VAWYXSNFSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1CCNC(=O)C=CC2=CNC3=C2C=CC=C3OC
4.5 Isomeric SMILES
CCOC1=CC=CC=C1CCNC(=O)/C=C/C2=CNC3=C2C=CC=C3OC
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)
