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106698-07-1 molecular structure
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1-acetyl-5-bromo-2,3-dihydro-1H-indol-3-one

ChemBase ID: 53100
Molecular Formular: C10H8BrNO2
Molecular Mass: 254.08002
Monoisotopic Mass: 252.9738405
SMILES and InChIs

SMILES:
c1(ccc2c(c1)C(=O)CN2C(=O)C)Br
Canonical SMILES:
Brc1ccc2c(c1)C(=O)CN2C(=O)C
InChI:
InChI=1S/C10H8BrNO2/c1-6(13)12-5-10(14)8-4-7(11)2-3-9(8)12/h2-4H,5H2,1H3
InChIKey:
KXJGSNRAQWDDJT-UHFFFAOYSA-N

Cite this record

CBID:53100 http://www.chembase.cn/molecule-53100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-acetyl-5-bromo-2,3-dihydro-1H-indol-3-one
IUPAC Traditional name
1-acetyl-5-bromo-2H-indol-3-one
Synonyms
1-Acetyl-5-bromoindolin-3-one
CAS Number
106698-07-1
MDL Number
MFCD00463385
PubChem SID
162057863
PubChem CID
793042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057852 external link Add to cart Please log in.
Data Source Data ID
PubChem 793042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.667342  H Acceptors
H Donor LogD (pH = 5.5) 1.0998112 
LogD (pH = 7.4) 0.91545844  Log P 1.1027514 
Molar Refractivity 55.5034 cm3 Polarizability 21.113077 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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