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35419-02-4 molecular structure
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4,5,6,7-tetrahydro-1H-indol-5-one

ChemBase ID: 53122
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
[nH]1ccc2CC(=O)CCc12
Canonical SMILES:
O=C1CCc2c(C1)cc[nH]2
InChI:
InChI=1S/C8H9NO/c10-7-1-2-8-6(5-7)3-4-9-8/h3-4,9H,1-2,5H2
InChIKey:
CUHBSXKECYLHTF-UHFFFAOYSA-N

Cite this record

CBID:53122 http://www.chembase.cn/molecule-53122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrahydro-1H-indol-5-one
IUPAC Traditional name
1,4,6,7-tetrahydroindol-5-one
Synonyms
1,4,6,7-Tetrahydro-5H-Indol-5-one
CAS Number
35419-02-4
MDL Number
MFCD12923790
PubChem SID
162057885
PubChem CID
21823464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21823464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.752648  H Acceptors
H Donor LogD (pH = 5.5) 1.09026 
LogD (pH = 7.4) 1.09026  Log P 1.09026 
Molar Refractivity 38.9719 cm3 Polarizability 14.738469 Å3
Polar Surface Area 32.86 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
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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