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60716-71-4 molecular structure
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3-(2-aminoethyl)-2,3-dihydro-1H-indol-2-one

ChemBase ID: 119779
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
C1(=O)Nc2c(C1CCN)cccc2
Canonical SMILES:
NCCC1C(=O)Nc2c1cccc2
InChI:
InChI=1S/C10H12N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6,11H2,(H,12,13)
InChIKey:
SZDFIVJGWVHZAV-UHFFFAOYSA-N

Cite this record

CBID:119779 http://www.chembase.cn/molecule-119779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-aminoethyl)-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
3-(2-aminoethyl)-1,3-dihydroindol-2-one
Synonyms
3-(2-aminoethyl)indolin-2-one
3-(2-aminoethyl)-1,3-dihydro-2H-indol-2-one
CAS Number
60716-71-4
MDL Number
MFCD00130186
PubChem SID
162108172
PubChem CID
21095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.163884  H Acceptors
H Donor LogD (pH = 5.5) -2.4953516 
LogD (pH = 7.4) -1.8130456  Log P 0.51604474 
Molar Refractivity 52.3466 cm3 Polarizability 19.683167 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
256 - 258°C expand Show data source
Hydrophobicity(logP)
0.33 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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