(Q72435301)

English

1-Acetyl-3-indolecarboxaldehyde

chemical compound

1-Acetylindole-3-carboxaldehyde
N-Acetylindole-3-carboxaldehyde

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Statements

instance of

type of chemical entity

0 references

subclass of

indole alkaloid

0 references

mass

187.063328528 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₁₁H₉NO₂

0 references

canonical SMILES

CC(=O)N1C=C(C2=CC=CC=C21)C=O

0 references

melting point

162.0 degree Celsius

1 reference

stated in

Jean-Claude Bradley Open Melting Point Dataset

found in taxon

tomato

2 references

stated in

A metabolomics approach to unravel the regulating role of phytohormones towards carotenoid metabolism in tomato fruit

stated in

Ultra-high performance liquid chromatography coupled to high resolution Orbitrap mass spectrometry for metabolomic profiling of the endogenous phytohormonal status of the tomato plant.

Identifiers

InChI

InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3

0 references

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

0 references

CAS Registry Number

22948-94-3

1 reference

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

8 April 2021

https://commonchemistry.cas.org/detail?cas_rn=22948-94-3

PubChem CID

89915

1 reference

matched by identifier from

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

ChEBI ID

133207

mapping relation type

exact match

2 references

stated in

ChEBI release 2021-03-01

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3

SureChEMBL ID

SCHEMBL870631

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

1 reference

NMRShiftDB structure ID

20054738

1 reference

matched by identifier from

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

DSSTox substance ID

DTXSID60177489

1 reference

matched by identifier from

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

DSSTOX compound identifier

0 references

0 references

245-347-0

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ECHA Substance Infocard ID

100.041.209

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.041.209

retrieved

29 December 2019

title

1-acetyl-1H-indole-3-carbaldehyde (English)

quotation

CAS no.: 22948-94-3 (English)

KNApSAcK ID

C00060939

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

UNII

56ESZ895CE

1 reference

matched by identifier from

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

(Q72435301)

1-Acetyl-3-indolecarboxaldehyde

Statements

Identifiers

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