5-Methoxyindole-3-carboxaldehyde - ≥99% , CAS No.10601-19-1

CAS: 10601-19-1 Cat. No.: M120084 Molecular Weight: 175.18 Beilstein Registry Number: 132769 EC Number: 234-220-5

GRADE & PURITY ≥99%

Synonyms

5-METHOXYINDOLE-3-FORMALDEHYDE | NSC 521754 | Y31N237ZHH | 5-METHOXYINDOLE-3-CARBOXYALDEHYDE | 5-methoxy-indole-3-carbaldehyde | 5-methoxy-3-formylindole | FT-0620572 | 11Z-0705 | 5-Methoxy-3-indole carboxaldehyde | 5-Methoxy-indol-3-aldehyde | AB00456 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

1.reactant in synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators。 2.reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase。 3.reactant in preparation of imidazopyridines and imidazobenzothiazoles。 4. reactant in preparation of fluorescent neuroactive probes for brain imaging。 5.reactant in preparation of antibacterial agents。 6.reactant in synthesis of antiandrogens。

Specifications

Synonyms

5-METHOXYINDOLE-3-FORMALDEHYDE | NSC 521754 | Y31N237ZHH | 5-METHOXYINDOLE-3-CARBOXYALDEHYDE | 5-methoxy-indole-3-carbaldehyde | 5-methoxy-3-formylindole | FT-0620572 | 11Z-0705 | 5-Methoxy-3-indole carboxaldehyde | 5-Methoxy-indol-3-aldehyde | AB00456 |

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504755630
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755630
• Canonical Smiles: COC1=CC2=C(C=C1)NC=C2C=O
• IUPAC Name: 5-methoxy-1H-indole-3-carbaldehyde
• InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)NC=C2C=O
• WGK Germany: 3
• Molecular Weight: 175.18
• Beilstein: 132769
• Reaxy-Rn: 132769
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132769&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Anisoles Aryl-aldehydes Alkyl aryl ethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Anisole - Alkyl aryl ether - Aryl-aldehyde - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Azacycle - Ether - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Organonitrogen compound - Organic oxygen 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 179-183°C
• Molecular Weight: 175.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• 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