3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-5.3359 -0.9060 -0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 0.0426 0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7402 -2.1531 -0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 0.8359 0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9056 0.6121 -0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0146 -0.4896 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4925 -0.2927 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 0.1049 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8644 -0.0485 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 0.7395 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 0.7697 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 -1.6362 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -0.4014 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 1.9885 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 -0.2753 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3483 0.9890 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 2.1380 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -1.1910 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0516 -0.4779 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 -0.9602 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7029 -0.3162 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 0.9278 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3345 1.6145 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -1.2784 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 0.1102 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 -0.8728 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 0.7879 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3682 0.9220 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1533 -0.5009 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8787 0.6161 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5252 1.6402 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6537 1.0296 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 -1.8165 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2489 -1.4242 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -2.5749 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 -1.3798 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 2.8724 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 3.1109 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8205 -2.2570 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 1.5873 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9787 -0.7639 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8749 -1.0421 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 1.6698 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2496 1.3961 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5970 0.6894 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
4.2 InChI
InChI=1S/C18H23NO3/c1-4-21-17(20)16-10-14-9-12(5-6-15(14)19-16)13-7-8-22-18(2,3)11-13/h5-6,9-10,13,19H,4,7-8,11H2,1-3H3/t13-/m0/s1
4.3 InChIKey
ZXYNOALDDLZUJI-ZDUSSCGKSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C3CCOC(C3)(C)C
4.5 Isomeric SMILES
CCOC(=O)C1=CC2=C(N1)C=CC(=C2)[C@H]3CCOC(C3)(C)C
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)
