3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-1.5462 -2.3803 0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -1.0936 -1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0695 0.0635 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8459 3.3747 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 1.7404 1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -0.4517 -0.3413 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2975 -1.5129 1.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 -1.6390 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -0.4110 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 -2.1322 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 0.1908 0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2558 -0.3567 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -2.2942 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -1.6963 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 1.7154 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 0.6627 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 0.7221 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 1.7485 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 -0.2692 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 1.7756 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 2.2436 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1769 -3.2292 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0775 -1.8070 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 -0.1305 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0743 -3.2450 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 -0.0020 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 -1.7498 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4051 2.2004 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 2.0204 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 0.6588 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0408 0.7441 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 2.5789 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 2.6289 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 -1.3790 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 3.7216 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 34 1 0 0 0 0
3 19 2 0 0 0 0
4 21 1 0 0 0 0
4 35 1 0 0 0 0
5 21 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
13 25 1 0 0 0 0
15 21 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
20 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid
4.2 InChI
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
4.3 InChIKey
VAFNMNRKDDAKRM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)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)
