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Basic Description
| Synonyms | MLS001360008 | HMS3052E22 | AB01159 | EINECS 230-134-7 | 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one hydrochloride | AC-24616 | A9195 | 5-(benzyloxy)-1H-indole-3-carbaldehyde;5-Benzyloxyindole-3-carbaldehyde | 5-(Phenylmethoxy)-1H-indole-3-c |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Store at 2-8°C,Argon charged |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
Reactant for preparation of Rhodanine merocyanine dyes,Potential topoisomerase II inhibitors. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Indoles and derivatives
- Subclass Indoles
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Class
Indoles and derivatives
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indoles |
| Alternative Parents | Aryl-aldehydes Alkyl aryl ethers Substituted pyrroles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indole - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ether - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
| External Descriptors | Not available |
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Associated Targets(Human)
TP53
Tchem
Cellular tumor antigen p53 (48468 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GNAS
Tbio
Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLI
Tchem
DNA polymerase iota (116820 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATAD5
Tbio
ATPase family AAA domain-containing protein 5 (122566 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Luciferin 4-monooxygenase (66902 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Names and Identifiers
| Pubchem Sid | 504755528 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504755528 |
| IUPAC Name | 5-phenylmethoxy-1H-indole-3-carbaldehyde |
| INCHI | InChI=1S/C16H13NO2/c18-10-13-9-17-16-7-6-14(8-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2 |
| InChIKey | DJGNUBADRQIDNQ-UHFFFAOYSA-N |
| Smiles | C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C=O |
| Isomeric SMILES | C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C=O |
| WGK Germany | 3 |
| Molecular Weight | 251.28 |
| Beilstein | 208873 |
| Reaxy-Rn | 208873 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=208873&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D1620062 |
Certificate of Analysis | Dec 11, 2023 | B122980 |
| I2320277 |
Certificate of Analysis | Jan 11, 2023 | B122980 |
| B2303123 |
Certificate of Analysis | Nov 04, 2022 | B122980 |
| B2303124 |
Certificate of Analysis | Nov 04, 2022 | B122980 |
| B2302637 |
Certificate of Analysis | Nov 04, 2022 | B122980 |
| B2302635 |
Certificate of Analysis | Nov 04, 2022 | B122980 |
Chemical and Physical Properties
| Sensitivity | Air Sensitive |
|---|---|
| Melt Point(°C) | 239-242°C |
| Molecular Weight | 251.280 g/mol |
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 251.095 Da |
| Monoisotopic Mass | 251.095 Da |
| Topological Polar Surface Area | 42.100 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 301.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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