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3,3'-Diindolylmethane
CAS: 1968-05-4 | C17H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1968-05-4
Molecular Formula:
C17H14N2
Molecular Mass:
246.31 g/mol
Names and Synonyms:
3,3'-Diindolylmethane
1H-Indole, 3,3′-methylenebis-
Indole, 3,3′-methylenedi-
3,3′-Methylenebis[1H-indole]
3,3′-Diindolylmethane
3,3′-Bisindolylmethane
Arundine
Bis(3-indolyl)methane
HB 236
Bis(1H-indol-3-yl)methane
DIM (AhR agonist)
DIM (diindolylmethane)
Cervicon-DIM
Infemin
Diindolylmethane
Di(1H-indol-3-yl)methane
DIM
3,3′-Methanediyldi(1H-indole)
3-[(1H-Indol-3-yl)methyl]-1H-indole
Identifiers:
SMILES:
c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
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
Key Properties
Boiling Point
230 °C (approx) @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
167 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.31300000000002 g/mol | RDKit | |
| 246.115698448 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,3%27-Diindolylmethane | CAS Common Chemistry |
| Boiling Point | 230 °C (approx) @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC=C2CC3=CNC=4C=CC=CC43 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VFTRKSBEFQDZKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | 3,3′-Diindolylmethane | CAS Common Chemistry |
| 3,3'-Diindolylmethane | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 31.58 Ų | RDKit |
| LogP | 4.240000000000002 | RDKit |
| Molar Refractivity | 79.40340000000002 | RDKit |
