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Molecule
3,3'-Diindolylmethane
CAS: 1968-05-4 · C17H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1968-05-4
- Molecular Formula
- C17H14N2
- Molecular Mass
- 246.31 g/mol
Identifiers
CAS Registry Number
1968-05-4
SMILES
c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChI Key
VFTRKSBEFQDZKX-UHFFFAOYSA-N
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
Names and Synonyms
- 3,3'-Diindolylmethane Systematic Name
- 1H-Indole, 3,3′-methylenebis- Synonym
- Indole, 3,3′-methylenedi- Synonym
- 3,3′-Methylenebis[1H-indole] Synonym
- 3,3′-Diindolylmethane Synonym
- 3,3′-Bisindolylmethane Synonym
- Arundine Synonym
- Bis(3-indolyl)methane Synonym
- HB 236 Synonym
- Bis(1H-indol-3-yl)methane Synonym
- DIM (AhR agonist) Synonym
- DIM (diindolylmethane) Synonym
- Cervicon-DIM Synonym
- Infemin Synonym
- Diindolylmethane Synonym
- Di(1H-indol-3-yl)methane Synonym
- DIM Synonym
- 3,3′-Methanediyldi(1H-indole) Synonym
- 3-[(1H-Indol-3-yl)methyl]-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.31300000000002 g/mol | RDKit | |
| 246.313 g/mol | RDKit | |
| 248.329 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,3%27-Diindolylmethane | 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 |
| 4.24 | RDKit | |
| Molar Refractivity | 79.40340000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| Exact Mass | 246.115698448 g/mol | RDKit |
| Boiling Point | 230 °C (approx) @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 246.31 g/mol. Edit any field — others recompute live.
