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64483-69-8 molecular structure
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5-acetyl-2,3-dihydro-1H-indol-2-one

ChemBase ID: 258721
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
N1C(=O)Cc2c1ccc(c2)C(=O)C
Canonical SMILES:
O=C1Nc2c(C1)cc(cc2)C(=O)C
InChI:
InChI=1S/C10H9NO2/c1-6(12)7-2-3-9-8(4-7)5-10(13)11-9/h2-4H,5H2,1H3,(H,11,13)
InChIKey:
HRMQSJQDTTZJPC-UHFFFAOYSA-N

Cite this record

CBID:258721 http://www.chembase.cn/molecule-258721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetyl-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
5-acetyl-1,3-dihydroindol-2-one
Synonyms
5-acetyl-2,3-dihydro-1H-indol-2-one
CAS Number
64483-69-8
MDL Number
MFCD07782089
PubChem SID
164314631
PubChem CID
10219643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-41953 external link Add to cart Please log in.
Data Source Data ID
PubChem 10219643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.787891  H Acceptors
H Donor LogD (pH = 5.5) 0.6296977 
LogD (pH = 7.4) 0.62969595  Log P 0.6296977 
Molar Refractivity 49.9877 cm3 Polarizability 18.214834 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
217 - 219°C expand Show data source
Hydrophobicity(logP)
0.615 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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