3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-4.0569 -4.3461 -1.1607 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 2.0402 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 0.2860 3.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 0.9609 1.5387 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 0.4967 0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 2.1421 -1.5850 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 0.6613 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 0.4253 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 0.4484 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4534 -0.1395 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 1.2333 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 1.2488 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 0.7088 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1454 2.1017 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 -1.5056 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 0.4919 2.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6417 0.2248 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 0.2006 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -2.0093 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7405 -1.1488 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8518 -1.0274 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4480 1.1181 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -0.8142 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6842 1.1406 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2660 -2.3036 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 -1.8175 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 1.5057 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 -3.3167 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 -3.0752 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9760 1.1395 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 2.9294 -2.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 -0.6395 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0063 0.7081 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 0.7492 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 -0.6170 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 1.0003 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 2.3091 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 2.3259 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 1.0137 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 2.4493 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 2.7947 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 -2.1755 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4505 0.8903 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7897 -3.0767 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6335 -1.5566 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 2.1580 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4967 0.4539 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 2.0380 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -2.5062 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 2.2052 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4484 0.6380 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 -1.6272 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -4.2985 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1853 0.5972 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7236 0.4099 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9176 1.6240 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 3.7235 -2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6962 3.4266 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4376 2.3125 -3.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[6-chloro-1-[2-(dimethylamino)ethyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
4.2 InChI
InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3
4.3 InChIKey
QZXVLRCMAHJVIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCN1C=C(C2=C1C=C(C=C2)Cl)C(=O)N3CCC4(CC3)C5=CC=CC=C5CO4
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)
