CAS No.: 942-24-5 — Methyl indole-3-carboxylate (吲哚-3-羧酸甲酯)

1. Primary Information

English name:	Methyl indole-3-carboxylate
CAS No.:	942-24-5
Molecular formula:	C₁₀H₉NO₂
Molecular weight:	175.18 g/mol
SMILES:	COC(=O)C1=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%	64	2-8℃	in stock	-
Kehua Intelligence	5g	98%	28	2-8℃	in stock	-
Kehua Intelligence	25g	98%	112	2-8℃	in stock	-
Kehua Intelligence	100g	98%	296	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 23 0 0 0 0 0 0 0999 V2000 -3.0795 -0.3913 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 1.6444 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 -2.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 0.1857 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -0.9106 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.3292 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 -1.7025 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 1.4832 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -0.7737 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.6355 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 0.5230 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 0.2758 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -2.9901 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -2.4750 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 2.3649 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -1.6391 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 2.6338 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 0.6644 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.8890 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 0.8887 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -0.4850 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 14 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 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 1H-indole-3-carboxylate

4.2 InChI

InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3

4.3 InChIKey

QXAUTQFAWKKNLM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC(=O)C1=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)