3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-1.4230 3.7813 -1.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -0.2651 -1.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6365 -0.2114 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 1.8643 0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 -1.8557 0.8544 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 3.9161 0.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 0.6342 0.9732 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6792 -0.5405 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 -0.4613 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7648 1.9964 0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4922 0.8542 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4003 -1.7853 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6597 0.4100 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 -2.6403 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 3.3148 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 -2.3464 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 0.1754 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 0.4415 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -4.0309 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 -0.0225 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 -3.7358 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 -4.5631 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 0.2381 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 0.0080 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4725 -0.3831 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 5.2068 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 0.7995 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 2.0065 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 0.9802 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 0.8806 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 2.6735 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 -2.2063 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 -1.7141 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 0.1476 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 0.6242 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -4.6767 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 -4.1731 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 -5.6398 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6126 0.2609 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6923 3.4288 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0716 0.3756 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8450 -1.3755 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 5.0499 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9846 5.7290 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 5.7964 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
4.2 InChI
InChI=1S/C20H19N3O3/c1-21-20(24)15-9-13-12-4-2-3-5-14(12)22-19(13)18(23-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,22-23H,9-10H2,1H3,(H,21,24)/t15-,18-/m1/s1
4.3 InChIKey
QWRJNDUNSMFZTP-CRAIPNDOSA-N
4.4 Canonical SMILES
CNC(=O)C1CC2=C(C(N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
4.5 Isomeric SMILES
CNC(=O)[C@H]1CC2=C([C@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
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)
