CAS No.: 130798-51-5 — 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid (MDL-29951 )

1. Primary Information

English name:	3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
CAS No.:	130798-51-5
Molecular formula:	C₁₂H₉Cl₂NO₄
Molecular weight:	302.11 g/mol
SMILES:	C1=C(C=C(C2=C1NC(=C2CCC(=O)O)C(=O)O)Cl)Cl
Structural class:
Other identifiers:	2-carboxy-4,6-dichloro-(1H)-indole-3-propanoic acid 3-(4,6-dichloro-2-carboxyindol-3-yl)propionic acid 3-DCCIP MDL 29951 MDL-29951

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	98%	400	2-8℃	in stock	-
Kehua Intelligence	5mg	98%	720	2-8℃	in stock	-
Kehua Intelligence	10mg	98%	1120	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 0 0 0 0 0 0999 V2000 -0.3771 -2.8094 -0.6776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3724 -1.0445 0.4003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 3.9719 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 2.5462 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -2.0597 1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -1.7293 -0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 1.9650 0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.3544 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -0.2311 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -0.3297 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 0.8009 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 1.7052 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -0.8327 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -1.5440 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 0.5846 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -1.7752 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 -0.7257 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 2.7175 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -1.5644 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -1.1440 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 0.3420 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 2.8779 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 0.0165 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 -1.5162 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 1.4101 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -2.7883 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 4.6451 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -2.5471 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 28 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

4.2 InChI

InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

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)

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)