3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-1.5778 0.5050 -2.0524 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 -0.4111 -3.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 1.9303 -2.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 3.6103 1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -4.2608 1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4110 -1.4408 1.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 -3.4696 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0547 0.3528 -1.3949 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 -0.5344 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 0.7750 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 1.3096 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -0.7651 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -1.4834 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 1.5589 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 2.5943 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 -0.0806 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 -2.4185 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 2.8459 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 3.3536 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 0.8137 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 -1.4167 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 -3.4057 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1579 0.3534 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 -1.8769 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 -0.9918 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 3.0344 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9235 -0.4820 2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -1.6380 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9834 -0.9337 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 -2.0972 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 1.1146 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 3.0177 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 -1.8220 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 -2.9884 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 4.3536 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 1.8630 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6660 -2.1206 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 1.0942 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 -2.9263 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9883 3.7785 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 2.8284 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3227 2.1504 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 -4.9127 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6119 -1.0115 3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5047 0.2954 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 -0.0635 3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 22 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
4.2 InChI
InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
4.3 InChIKey
YMPALHOKRBVHOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)OC)CCC(=O)O
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)
