CAS No.: 1968-05-4 — 3,3'-Diindolylmethane (3,3'-亚甲基二吲哚)

1. Primary Information

English name:	3,3'-Diindolylmethane
CAS No.:	1968-05-4
Molecular formula:	C₁₇H₁₄N₂
Molecular weight:	246.31 g/mol
SMILES:	C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43
Structural class:
Other identifiers:	2,2'-methylenebis(1H-indole) 3,3'-diindolylmethane diindolylmethane

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	80	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%(HPLC)	28	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	72	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%(HPLC)	160	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 36 0 0 0 0 0 0 0999 V2000 -2.2633 2.1103 0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -2.1084 0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 0.0010 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 0.6209 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -0.6374 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 -0.0138 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 0.0158 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 0.9424 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 -0.9405 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 1.9259 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -1.9239 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -1.3142 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 1.3162 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 0.6623 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -0.6604 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -1.6089 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 1.6108 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 -0.6343 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 0.6363 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -0.7604 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 0.7510 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 2.7410 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -2.7359 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 2.9779 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -2.9761 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -2.0863 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 2.0882 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 1.4202 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -1.4184 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 -2.6100 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 2.6120 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6852 -0.8849 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 0.8869 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 22 1 0 0 0 0 11 23 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 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(1H-indol-3-ylmethyl)-1H-indole

4.2 InChI

InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

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)