3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
2.4393 -4.9715 -2.0811 I 0 0 0 0 0 0 0 0 0 0 0 0
6.7909 2.2505 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 -1.0448 2.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8439 2.3217 -1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1355 1.6745 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -0.4844 0.9135 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 1.0816 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 0.1124 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 0.6398 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 2.6828 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 -1.6482 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 0.0401 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 -1.8739 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 -0.8005 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5490 1.2836 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7995 3.2780 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 1.2977 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -2.5142 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0031 -3.0192 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 -0.5935 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -3.6437 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 -3.8943 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 0.1833 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 0.6997 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6039 0.3509 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 1.4253 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4673 1.0763 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 1.6137 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1896 2.4762 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 0.5665 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 1.8741 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 0.6124 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 -0.7316 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 0.0893 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -0.0766 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6686 3.4879 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3586 2.2285 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6395 1.7608 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3324 0.5221 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0299 3.9847 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8643 3.8231 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 1.5995 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 1.1790 3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 2.1227 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 -2.3109 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 -3.2278 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 -4.7738 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 0.5765 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 -0.0561 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 1.8416 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4867 1.1848 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7035 1.5115 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7172 3.0645 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2395 3.0427 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 20 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[6-iodo-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
4.2 InChI
InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3
4.3 InChIKey
JHOTYHDSLIUKCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC
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)
