3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 80 0 0 0 0 0 0 0999 V2000
2.2575 -6.7266 -1.6826 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 3.1514 -0.5202 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 3.3238 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 -0.4399 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5604 1.9996 1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 -0.4343 0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 0.2787 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 0.8488 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 1.3360 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 1.9861 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7732 1.4935 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -0.6345 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 0.5669 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -1.4384 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 3.2292 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2510 0.9624 2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3941 2.9507 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 2.4176 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 0.6351 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -1.7755 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 -2.7612 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 -0.4983 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -1.6840 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 2.3328 -2.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 4.3312 -2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 2.0331 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -2.8112 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 -3.9377 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5295 -4.0376 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 -5.1640 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 0.7996 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6834 -5.2140 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8339 0.6910 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 1.0090 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8662 0.1696 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5470 0.4718 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7895 0.8956 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6190 -0.2515 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9447 0.3470 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0087 -0.3757 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6727 -0.0761 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 2.1069 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 0.5698 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 -1.1557 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 -1.5261 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 3.7487 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 3.9520 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 2.9688 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8081 0.0756 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 1.3985 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2812 0.6598 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 1.5816 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -2.6963 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 -2.5520 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 2.9538 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8584 1.3011 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 2.2825 -3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 5.0129 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 4.7978 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 4.2556 -4.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 0.9876 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 2.3790 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 2.0255 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 -1.9119 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -3.9131 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4286 3.5743 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -4.0618 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 -6.0727 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 1.0463 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 1.6119 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8214 1.3343 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2705 1.1391 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1226 -0.4922 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4743 0.5790 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5688 -0.7065 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7526 -0.1714 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 66 1 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 33 2 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 19 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
19 22 2 0 0 0 0
19 52 1 0 0 0 0
20 23 2 0 0 0 0
20 53 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
28 65 1 0 0 0 0
29 32 2 0 0 0 0
29 67 1 0 0 0 0
30 32 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
33 34 1 0 0 0 0
34 37 2 0 0 0 0
34 71 1 0 0 0 0
35 36 1 0 0 0 0
35 38 2 0 0 0 0
36 37 1 0 0 0 0
36 39 2 0 0 0 0
37 72 1 0 0 0 0
38 40 1 0 0 0 0
38 73 1 0 0 0 0
39 41 1 0 0 0 0
39 74 1 0 0 0 0
40 41 2 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
4.2 InChI
InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
4.3 InChIKey
NZOONKHCNQFYCI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=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)
