3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
7.3421 -1.9332 2.0237 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 1.7851 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 1.2214 -1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8561 -0.7407 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6750 1.7829 0.9513 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -0.4445 -0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 0.6024 -1.8711 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 -0.4874 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 0.9254 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 -0.0763 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 0.4914 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 -0.7178 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 2.0648 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8331 -0.4842 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9840 -2.1164 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 0.8201 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 0.0935 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 0.0047 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6466 -0.3695 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 -1.4640 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 -0.0357 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1962 3.4047 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1617 0.7243 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 0.9391 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3720 -2.3738 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 -1.0109 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6499 -0.3230 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 -1.3116 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3278 -0.9709 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 0.5541 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2534 -1.1165 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4528 -1.7599 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 -0.0902 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 2.4355 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8534 -0.5770 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7276 -1.1895 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 -2.3050 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7537 -2.8521 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -0.4713 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6730 -1.1951 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 -2.1027 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -1.8985 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 -1.5137 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 4.0203 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3582 3.9310 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 3.3290 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6012 1.1790 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6768 1.6690 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8511 1.0794 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1279 -2.4792 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6838 -1.5838 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3727 -3.3160 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 0.9284 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 -1.2785 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1591 -0.0603 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3801 -1.2163 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 16 2 0 0 0 0
3 23 2 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 53 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 22 1 0 0 0 0
14 24 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 25 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
29 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
4.2 InChI
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
4.3 InChIKey
WINHZLLDWRZWRT-ATVHPVEESA-N
4.4 Canonical SMILES
CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
4.5 Isomeric SMILES
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C
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)
