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162104128 molecular structure
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2-chloro-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)propan-1-one

ChemBase ID: 72358
Molecular Formular: C12H14ClNO
Molecular Mass: 223.69866
Monoisotopic Mass: 223.07639175
SMILES and InChIs

SMILES:
N1(C(=O)C(Cl)C)C(Cc2c1cccc2)C
Canonical SMILES:
CC1Cc2c(N1C(=O)C(Cl)C)cccc2
InChI:
InChI=1S/C12H14ClNO/c1-8-7-10-5-3-4-6-11(10)14(8)12(15)9(2)13/h3-6,8-9H,7H2,1-2H3
InChIKey:
SJHLFEZNQZDFMP-UHFFFAOYSA-N

Cite this record

CBID:72358 http://www.chembase.cn/molecule-72358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)propan-1-one
IUPAC Traditional name
2-chloro-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
Synonyms
1-(2-Chloropropanoyl)-2-methylindoline
PubChem SID
162104128
PubChem CID
5219421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 5219421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.742037  H Acceptors
H Donor LogD (pH = 5.5) 2.6375937 
LogD (pH = 7.4) 2.6375937  Log P 2.6375937 
Molar Refractivity 61.0124 cm3 Polarizability 23.663208 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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