3,3′-Diindolylmethane
Showing entry for 3,3′-Diindolylmethane
Identification
- PhytoHub ID
- PHUB001902
- Name
- 3,3′-Diindolylmethane
- Systematic Name
- 3-(1H-indol-3-ylmethyl)-1H-indole
- Synonyms
- Not Available
- CAS Number
- 1968-05-4
- Average Mass
- 246.313
- Monoisotopic Mass
- 246.115698459
- Chemical Formula
- C17H14N2
- IUPAC Name
- 3-[(1H-indol-3-yl)methyl]-1H-indole
- InChI Key
- VFTRKSBEFQDZKX-UHFFFAOYSA-N
- InChI Identifier
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
- SMILES
C(C1=CNC2=C1C=CC=C2)C1=CNC2=C1C=CC=C2
- Structure
Structure for 3,3′-Diindolylmethane
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 31.58
- Refractivity
- 77.96820000000002
- Polarizability
- 27.572905008145725
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 16.516569971636585
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Miscellaneous N-containing compound metabolites
- Sub-class
- Unspecified
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Indole-3-carbinol | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | Show Food Phytochemical |
| Glucobrassicin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Indoles and derivatives
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Indoles
- Direct Parent Name
- 3-alkylindoles
- Alternative Parent Names
- ["Azacyclic compounds", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds", "Substituted pyrroles"]
- External Descriptor Annotations
- ["an indole-phytolexin", "indoles"]
- Substituent Names
- ["3-alkylindole", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyrrole", "Substituted pyrrole"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found