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16078-30-1 molecular structure
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1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one

ChemBase ID: 82715
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
N1(c2ccccc2CC1)C(=O)C
Canonical SMILES:
CC(=O)N1CCc2c1cccc2
InChI:
InChI=1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
InChIKey:
RNTCWULFNYNFGI-UHFFFAOYSA-N

Cite this record

CBID:82715 http://www.chembase.cn/molecule-82715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
IUPAC Traditional name
1-(2,3-dihydroindol-1-yl)ethanone
Synonyms
1-(Indolin-1-yl)ethanone
1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
1-Acetylindoline
N-乙酰基吲哚啉
CAS Number
16078-30-1
MDL Number
MFCD00022908
PubChem SID
24863664
162069834
PubChem CID
27673

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1149107  LogD (pH = 7.4) 1.1149107 
Log P 1.1149107  Molar Refractivity 47.3465 cm3
Polarizability 18.15795 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-104 °C(lit.) expand Show data source
RTECS
NM1892500 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 379492 external link
Packaging
5 g in glass bottle
Application

• Reactant for preparation of triazolothiadiazepine dioxide derivatives1
• Reactant for preparation of halo-substituted aromatic amides2
• Reactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonists3
• Reactant for synthesis of naphthalenedione derivatives as antimycobacterial agents4
• Reactant for regioselective ortho Suzuki-Miyaura coupling reaction5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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