Indole-3-acetonitrile
Showing entry for Indole-3-acetonitrile
Identification
- PhytoHub ID
- PHUB003042
- Name
- Indole-3-acetonitrile
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 156.188
- Monoisotopic Mass
- 156.068748266
- Chemical Formula
- C10H8N2
- IUPAC Name
- 2-(1H-indol-3-yl)acetonitrile
- InChI Key
- DMCPFOBLJMLSNX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
- SMILES
N#CCC1=CNC2=C1C=CC=C2
- Structure
Structure for Indole-3-acetonitrile
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 39.58
- Refractivity
- 47.43140000000001
- Polarizability
- 16.745125362254907
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 13.74070414142437
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Glucosinolate and isothiocyanate metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Glucobrassicin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Glucobrassicin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Glucobrassicin | Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Glucobrassicin | Cabbage, White | Vegetables, Cabbages | Publications | Show | |
| Glucobrassicin | Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Glucobrassicin | Capers | Herbs and Spices | Publications | Show | |
| Glucobrassicin | Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Glucobrassicin | Kale | Vegetables, Cabbages | Publications | Show | |
| Glucobrassicin | Mustard | Condiments and seasonings | Publications | Show | |
| Glucobrassicin | Radish | Vegetables, Root vegetables | Publications | Show | |
| Glucobrassicin | Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Glucobrassicin | Turnip | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucobrassicin | Indole-3-acetonitrile | human | urine | Not Available | Not Available | Not Available | Not Available | C10H8N2 | 156.068748266 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|