1H-Indol-3-acetamid

Indole-3-acetamide

HCID 397CAS 879-37-8

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Grundinformationen

Standard-SMILES: NC(=O)Cc1c[nH]c2ccccc12
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
Summenformel: C10H10N2O
Durchschnittliche Molmasse: 174,2 g/mol
Monoisotopische Masse: 174,07931294

Überblick

Indole-3-acetamide is a member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has a role as a plant metabolite, a fungal metabolite and a bacterial metabolite. It is a member of indoles, a monocarboxylic acid amide and a N-acylammonia. It is functionally related to an acetamide.

Namen und Bezeichner

Bevorzugter Name: Indole-3-acetamide
IUPAC: 2-(1H-indol-3-yl)acetamide
Lokaler Name: 1H-Indol-3-acetamid
Englischer Name: 3-Indoleacetamide
Summenformel: C10H10N2O
Molmasse: 174.2

Namen und Synonyme

indole-3-acetamide879-37-82-(1H-Indol-3-yl)acetamide3-IndoleacetamideIndoleacetamide(indol-3-yl)acetamideO9SEW65XW3DTXSID60236686NSC-1969CHEBI:16031RefChem:148193DTXCID90159177

Weitere Namen anzeigen

BRN08735433-IndoleaceBRN 0873543BRN-0873543ACETAMIDOINDOZE

212-904-41H-Indole-3-acetamide3-IndolylacetamideMFCD000056411H-Indol-3-ylacetamide2-(3-Indolyl)acetamide1-Indole-3-acetamideNSC 1969

Datenbank-Bezeichner

CAS: 879-37-8
PubChem CID: 397
DTXSID: DTXSID60236686
ChEBI: CHEBI:16031
UNII: O9SEW65XW3
EC Number: 212-904-4
Nikkaji: J128.124K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 58,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Melting Point150 - 151 °C

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

135.5 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

136.2 Å² [M+H]+

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-150 °C(lit.)
Siedepunkt: 469.7 · 469.7±28.0 °C(Predicted)
Dichte: 1.285 · 1.285±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly)
Aggregatzustand: Solid
pka: 16.37 · 16.37±0.40(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(CC(N)=O)=C1
CAS Datenbank: 879 · 879-37-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Indoleacetamide(879-37-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 100% (37 of 37) of all reports.

Not Classified

Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 3
hs_code: 29339900
hazard_code: Xi
hazard_note: Irritant
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen · 1 Eintrag

VerwendenIndole-3-acetamide was used in the synthesis of [5.5.6.6]diazafenestrane skeleton and indole-3-acetic acid.Reactant for the synthesis of:PET agent for imaging of protein kinase CA potential agent against Prion DiseaseProtein kinase C (PKC) inhibitor bisindolylmaleimide IVGlycogen synthase kinase-3 (GSK-3) inhibitorsInhibitors of CaMKIIdA VEGF inhibitorJAK3 inhibitorsInhibitors of NAD+-Dependent Histone DeacetylasesInhibitors of human adipocyte fatty acid-binding proteinCyclin-dependent kinase inhibitors

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

β-Indol-3-ylethanol Indol-3-ylacetonitril

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Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: Indole-3-acetamide is a member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has a role as a fungal metabolite, a bacterial metabolite and a plant metabolite. It is a N-acylammonia, a monocarboxylic acid amide and a member of indoles. It is functionally related to an acetamide.