Metabolite 5-Methoxytryptamine
- Name
- 5-Methoxytryptamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 3VMW6141KC
- CAS number
- Not Available
- Weight
- Average: 190.2417
Monoisotopic: 190.11061308 - Chemical Formula
- C11H14N2O
- InChI Key
- JTEJPPKMYBDEMY-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
- IUPAC Name
- 2-(5-methoxy-1H-indol-3-yl)ethan-1-amine
- SMILES
- COC1=CC2=C(NC=C2CCN)C=C1
- Reactions
- Melatonin 5-Methoxytryptamine
- 5-Methoxytryptamine Pinoline
- 5-Methoxytryptamine Bufotenine
- Bufotenine N,N-Dimethyltryptamine
- Melatonin 5-Methoxytryptamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.8927502 predictedDarkChem Lite v0.1.0 [M-H]- 150.2156502 predictedDarkChem Lite v0.1.0 [M-H]- 150.6619502 predictedDarkChem Lite v0.1.0 [M-H]- 150.3144502 predictedDarkChem Lite v0.1.0 [M-H]- 138.2011 predictedDeepCCS 1.0 (2019) [M+H]+ 151.5854502 predictedDarkChem Lite v0.1.0 [M+H]+ 151.4249502 predictedDarkChem Lite v0.1.0 [M+H]+ 151.4004502 predictedDarkChem Lite v0.1.0 [M+H]+ 151.6783502 predictedDarkChem Lite v0.1.0 [M+H]+ 141.01286 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.1682502 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.5281502 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.1573502 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.6629502 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.48912 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0004095
- KEGG Compound
- C05659
- ChemSpider
- 1767
- BindingDB
- 82087
- ChEBI
- 2089
- ChEMBL
- CHEMBL8165
- ZINC
- ZINC000000057163
- PDBe Ligand
- F5U
- Wikipedia
- 5-Methoxytryptamine
- Predicted Properties
Property Value Source Water Solubility 0.793 mg/mL ALOGPS logP 1.41 ALOGPS logP 1.33 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 17.45 Chemaxon pKa (Strongest Basic) 9.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 51.04 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 56.84 m3·mol-1 Chemaxon Polarizability 21.32 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon