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4993-96-8 molecular structure
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1-(5-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one

ChemBase ID: 10242
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
N1(c2c(CC1)cc(cc2)N)C(=O)C
Canonical SMILES:
Nc1ccc2c(c1)CCN2C(=O)C
InChI:
InChI=1S/C10H12N2O/c1-7(13)12-5-4-8-6-9(11)2-3-10(8)12/h2-3,6H,4-5,11H2,1H3
InChIKey:
WSDUFDGEYKOQRT-UHFFFAOYSA-N

Cite this record

CBID:10242 http://www.chembase.cn/molecule-10242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one
IUPAC Traditional name
1-(5-amino-2,3-dihydroindol-1-yl)ethanone
Synonyms
1-Acetyl-5-amino-2,3-dihydro-1H-indole
1-(5-Amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one
1-Acetyl-5-aminoindoline
1-Acetyl-5-amino-2,3-dihydro-(1H)-indole
1-acetylindolin-5-amine
CAS Number
4993-96-8
MDL Number
MFCD00087208
PubChem SID
160973549
PubChem CID
292507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 292507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2760935  LogD (pH = 7.4) 0.28585884 
Log P 0.2859848  Molar Refractivity 52.0469 cm3
Polarizability 19.29576 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-182°C expand Show data source
181-184°C expand Show data source
Hydrophobicity(logP)
0.135 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold 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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