3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
5.0167 -2.8863 1.9505 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 -2.1420 -1.0771 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 1.5423 1.0827 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 3.2627 -2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 -2.6035 -1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -2.0556 -2.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 1.8920 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5227 0.0447 -0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 1.5162 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1632 1.1261 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 2.0286 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 2.7461 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 3.2216 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 1.5050 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 0.2516 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0806 1.9229 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -1.1112 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9714 -0.5697 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 1.9469 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 -0.1070 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 2.3258 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -1.5576 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3821 1.1297 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 -3.1862 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -1.6385 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 -1.8812 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 -2.0510 1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 -2.2938 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -2.3787 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 0.7812 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 3.5665 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 2.4039 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 4.0695 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2616 3.5062 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 1.0998 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 2.7615 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 -0.8466 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 -2.0069 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 2.9077 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 -0.6922 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4816 -2.6222 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 -3.6551 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -3.9653 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 -1.4042 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 -1.8184 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 3.5465 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 -2.1150 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 -2.5451 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 46 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
24 41 1 0 0 0 0
24 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
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
4.2 InChI
InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1
4.3 InChIKey
NXFFJDQHYLNEJK-CYBMUJFWSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC(=CC2=C1N(C3=C2CCC3CC(=O)O)CC4=CC=C(C=C4)Cl)F
4.5 Isomeric SMILES
CS(=O)(=O)C1=CC(=CC2=C1N(C3=C2CC[C@@H]3CC(=O)O)CC4=CC=C(C=C4)Cl)F
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)
