3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
1.4503 3.1554 -0.6702 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 0.5349 -2.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 -1.5760 -0.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 1.5530 0.5720 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.2205 0.6515 -0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -2.0689 0.4707 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5819 0.5004 -1.5377 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 2.0135 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2552 2.0690 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9817 2.6730 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 2.1653 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 2.0983 2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 1.0380 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -0.2998 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 -0.7449 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5373 -1.4020 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7703 1.8789 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 -2.4749 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 0.0843 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0288 1.4073 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 -1.4100 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 0.0387 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 -3.8585 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -0.3971 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 -1.3264 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 -2.4610 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9535 -3.8422 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 2.5642 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0948 1.4911 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 3.1093 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0270 2.5472 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7995 3.7518 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2571 3.2089 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 1.6515 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1986 2.6561 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 1.0638 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 0.1254 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3721 -2.6541 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 2.1278 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5551 -1.1751 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -2.3929 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 -0.6974 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 -4.3475 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -4.4626 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0400 -3.8655 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3808 1.4708 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 0.1862 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 -4.4016 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9108 -3.8756 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 -4.3522 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 22 2 0 0 0 0
3 24 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
5 37 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 24 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
25 26 3 0 0 0 0
26 27 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
4.2 InChI
InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1
4.3 InChIKey
VJPPLCNBDLZIFG-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC#CC(=O)NC1CCCN(C1)C2=C(C=C(C3=C2C(=C(N3)C)C)C(=O)N)F
4.5 Isomeric SMILES
CC#CC(=O)N[C@H]1CCCN(C1)C2=C(C=C(C3=C2C(=C(N3)C)C)C(=O)N)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)
