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21905-78-2 molecular structure
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1-acetyl-2,3-dihydro-1H-indol-2-one

ChemBase ID: 151947
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
CC(=O)N1c2ccccc2CC1=O
Canonical SMILES:
O=C1Cc2c(N1C(=O)C)cccc2
InChI:
InChI=1S/C10H9NO2/c1-7(12)11-9-5-3-2-4-8(9)6-10(11)13/h2-5H,6H2,1H3
InChIKey:
NRWLXCRLJQEJHE-UHFFFAOYSA-N

Cite this record

CBID:151947 http://www.chembase.cn/molecule-151947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-acetyl-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
1-acetyl-3H-indol-2-one
Synonyms
1-Acetyl-1,3-dihydro-indol-2-one
NSC 286428
N-Acetyloxindole
N-Acetyl-2-oxindole
N-乙酰基吲哚酮
N-乙酰基-2-羟基吲哚
CAS Number
21905-78-2
MDL Number
MFCD00187672
PubChem SID
162246093
24880143
PubChem CID
323719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
563978 external link Add to cart Please log in.
Data Source Data ID
PubChem 323719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.197591  H Acceptors
H Donor LogD (pH = 5.5) 0.7010485 
LogD (pH = 7.4) 0.7010478  Log P 0.7010485 
Molar Refractivity 47.37 cm3 Polarizability 18.23072 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-131 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 563978 external link
Packaging
5, 25 g in glass bottle
Application

• Reactant for preparation of 4-azachromeno[2,3-b]indol-11(6H)-ones and derivatives as analogs of ellipticine1
• Reactant for preparation of indolopyrrolopyrans by solid-supported microwave-accelerated tandem intramolecular Knoevenagel/hetero Diels-Alder reaction2
• Reactant for synthesis of phytoalexins and analogs via Vilsmeier formylation-amination as antifungal agents3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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