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874593-99-4 molecular structure
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5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indole

ChemBase ID: 31622
Molecular Formular: C13H18N2O2S
Molecular Mass: 266.35922
Monoisotopic Mass: 266.10889883
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCCCC1)c1cc2c(NCC2)cc1
Canonical SMILES:
O=S(=O)(c1ccc2c(c1)CCN2)N1CCCCC1
InChI:
InChI=1S/C13H18N2O2S/c16-18(17,15-8-2-1-3-9-15)12-4-5-13-11(10-12)6-7-14-13/h4-5,10,14H,1-3,6-9H2
InChIKey:
SKYMJLWQEUNATH-UHFFFAOYSA-N

Cite this record

CBID:31622 http://www.chembase.cn/molecule-31622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indole
IUPAC Traditional name
5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indole
Synonyms
5-(Piperidine-1-sulfonyl)-2,3-dihydro-1H-indole
5-(piperidin-1-ylsulfonyl)indoline
CAS Number
874593-99-4
MDL Number
MFCD07687988
PubChem SID
160994929
PubChem CID
7064084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7064084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3887756  LogD (pH = 7.4) 1.3896503 
Log P 1.3896614  Molar Refractivity 73.6547 cm3
Polarizability 28.10357 Å3 Polar Surface Area 49.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171 - 173°C expand Show data source
Hydrophobicity(logP)
2.704 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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