3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-4.5079 1.1420 1.6293 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 1.1298 -0.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 -4.0279 -1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 -3.9018 -0.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 1.0321 1.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 0.6797 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 2.0551 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 -0.0663 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 2.0350 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 0.9653 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 0.3678 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.3849 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 2.9872 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 0.5442 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 2.9909 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -2.0926 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -0.6519 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 3.9258 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 3.9294 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 -1.0104 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3629 -3.4175 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 -0.2520 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 -2.1320 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -0.6150 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 -2.4951 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1383 -1.7367 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 1.6284 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 0.0774 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 0.5743 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8905 -0.2642 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4346 -0.4712 1.8115 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8331 -1.2045 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 -2.0368 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 2.9938 0.3822 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7249 3.0152 -1.8734 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5981 -2.2842 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 -1.4627 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -0.4414 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 -1.5164 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 4.6643 -1.3752 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0010 4.6692 -2.4836 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9058 -2.7328 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8345 -0.0345 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1701 -3.3680 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1340 -2.0194 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1238 -4.8889 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 46 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
M ISO 5 31 2 34 2 35 2 40 2 41 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[3-[2-(2-chlorophenyl)acetyl]-2,4,5,6,7-pentadeuterioindol-1-yl]pentanoic acid
4.2 InChI
InChI=1S/C21H20ClNO3/c22-18-9-3-1-7-15(18)13-20(24)17-14-23(12-6-5-11-21(25)26)19-10-4-2-8-16(17)19/h1-4,7-10,14H,5-6,11-13H2,(H,25,26)/i2D,4D,8D,10D,14D
4.3 InChIKey
VFGXRQTXBKIHBH-JKOMNXMKSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)C2=CN(C3=CC=CC=C32)CCCCC(=O)O)Cl
4.5 Isomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(N2CCCCC(=O)O)[2H])C(=O)CC3=CC=CC=C3Cl)[2H])[2H]
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)
