3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
-1.8291 0.0316 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -1.7336 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 1.4493 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 0.6667 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5405 -0.4337 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 1.8240 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 1.4025 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6932 0.4138 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 -0.7870 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -0.9157 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 -1.9180 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 2.8557 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 1.9680 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -1.4084 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 -1.4083 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 -0.1467 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 -1.1742 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 -2.9602 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 1.2573 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 2.4084 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 5 2 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-methylpyrrolo[2,3-b]pyridin-4-amine
4.2 InChI
InChI=1S/C8H9N3/c1-11-5-3-6-7(9)2-4-10-8(6)11/h2-5H,1H3,(H2,9,10)
4.3 InChIKey
GJQJXFAYVWLRFM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=CC2=C(C=CN=C21)N
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)