CAS No.: 186611-52-9 — 3-[(2,4,6-Trimethoxy-phenyl)-methylene]-indolin-2-one (IC 261)

1. Primary Information

English name:	3-[(2,4,6-Trimethoxy-phenyl)-methylene]-indolin-2-one
CAS No.:	186611-52-9
Molecular formula:	C₁₈H₁₇NO₄
Molecular weight:	311.3 g/mol
SMILES:	COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC
Structural class:
Other identifiers:	3-((2,4,6-trimethoxyphenyl)methylidenyl)indolin-2-one IC 261 IC-261 IC261

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	98%	240	RT	in stock	-
Kehua Intelligence	2mg	98%	320	RT	in stock	-
Kehua Intelligence	5mg	98%	552	RT	in stock	-
Kehua Intelligence	10mg	98%	880	RT	in stock	-
Kehua Intelligence	25mg	98%	1920	RT	in stock	-
Kehua Intelligence	50mg	98%	3120	RT	in stock	-
Kehua Intelligence	100mg	98%	5040	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 40 42 0 0 0 0 0 0 0999 V2000 -1.0183 -0.3016 2.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -1.1876 -2.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -2.8104 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 1.2093 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -0.6297 0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -0.8711 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 0.5379 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 0.6289 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 -0.7776 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -1.4597 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6167 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 1.6627 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -0.2112 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -0.6565 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 1.8261 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 2.8865 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 0.4525 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 0.0072 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 2.9671 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 0.5618 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -1.4374 3.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -2.5326 -2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 1.7523 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -2.5312 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -0.7890 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 1.6526 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 1.8869 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 0.8642 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 0.0943 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 3.7894 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 3.9306 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -2.3676 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -1.4264 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -1.3882 4.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 -3.2127 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 -2.8260 -3.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -2.6085 -2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 0.9675 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0611 2.2301 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 2.5325 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 11 2 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 24 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one

4.2 InChI

InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+

4.3 InChIKey

JBJYTZXCZDNOJW-JLHYYAGUSA-N

4.4 Canonical SMILES

COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC

4.5 Isomeric SMILES

COC1=CC(=C(C(=C1)OC)/C=C/2\C3=CC=CC=C3NC2=O)OC

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

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)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)