CAS No.: 1912-33-0 — methyl 2-(1H-indol-3-yl)acetate (吲哚-3-醋酸甲酯)

1. Primary Information

English name:	methyl 2-(1H-indol-3-yl)acetate
CAS No.:	1912-33-0
Molecular formula:	C₁₁H₁₁NO₂
Molecular weight:	189.21 g/mol
SMILES:	COC(=O)CC1=CNC2=CC=CC=C21
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	240	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%(HPLC)	28	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%(HPLC)	78	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	280	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%(HPLC)	1056	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 26 0 0 0 0 0 0 0999 V2000 3.7086 -0.3941 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 -0.1349 1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 2.0089 0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 0.7483 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.0875 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 0.7280 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 0.3264 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 2.0311 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -1.4638 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 0.2340 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -1.9720 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -1.1343 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.0876 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -0.8026 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.5194 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 1.1522 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 2.9581 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 2.8155 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -2.1313 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 0.8853 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -3.0328 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 -1.5502 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 -1.7121 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 0.0016 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -1.0165 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 2-(1H-indol-3-yl)acetate

4.2 InChI

InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3

4.3 InChIKey

KTHADMDGDNYQRX-UHFFFAOYSA-N

4.4 Canonical SMILES

COC(=O)CC1=CNC2=CC=CC=C21

4.5 Isomeric SMILES

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)