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30030-83-2 molecular structure
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1-[4-(1H-indol-3-yl)piperidin-1-yl]ethan-1-one

ChemBase ID: 84819
Molecular Formular: C15H18N2O
Molecular Mass: 242.31622
Monoisotopic Mass: 242.14191321
SMILES and InChIs

SMILES:
[nH]1cc(c2ccccc12)C1CCN(CC1)C(=O)C
Canonical SMILES:
CC(=O)N1CCC(CC1)c1c[nH]c2c1cccc2
InChI:
InChI=1S/C15H18N2O/c1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15/h2-5,10,12,16H,6-9H2,1H3
InChIKey:
PRFIVCWVSORYRV-UHFFFAOYSA-N

Cite this record

CBID:84819 http://www.chembase.cn/molecule-84819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(1H-indol-3-yl)piperidin-1-yl]ethan-1-one
IUPAC Traditional name
1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
Synonyms
1-Acetyl-4-(1H-indol-3-yl)piperidine
3-(1-Acetylpiperidin-4-yl)-1H-indole
1-[4-(1H-Indol-3-yl)piperidin-1-yl]ethan-1-one
1-[4-(1H-indol-3-yl)piperidino]ethan-1-one
CAS Number
30030-83-2
MDL Number
MFCD01764639
PubChem SID
162071935
PubChem CID
2728359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2728359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.126545  H Acceptors
H Donor LogD (pH = 5.5) 1.7870142 
LogD (pH = 7.4) 1.787015  Log P 1.787015 
Molar Refractivity 72.1314 cm3 Polarizability 28.932825 Å3
Polar Surface Area 36.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174-176°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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