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874594-03-3 molecular structure
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5-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole

ChemBase ID: 18702
Molecular Formular: C12H16N2O2S
Molecular Mass: 252.33264
Monoisotopic Mass: 252.09324876
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCCC1)c1cc2c(NCC2)cc1
Canonical SMILES:
O=S(=O)(c1ccc2c(c1)CCN2)N1CCCC1
InChI:
InChI=1S/C12H16N2O2S/c15-17(16,14-7-1-2-8-14)11-3-4-12-10(9-11)5-6-13-12/h3-4,9,13H,1-2,5-8H2
InChIKey:
WSDYMOFKGXULNK-UHFFFAOYSA-N

Cite this record

CBID:18702 http://www.chembase.cn/molecule-18702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
IUPAC Traditional name
5-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
Synonyms
5-(Pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
5-(pyrrolidin-1-ylsulfonyl)indoline
CAS Number
874594-03-3
MDL Number
MFCD07687993
PubChem SID
160982009
PubChem CID
7064088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7064088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.94420695  LogD (pH = 7.4) 0.94508165 
Log P 0.9450928  Molar Refractivity 69.0537 cm3
Polarizability 26.26729 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
170 - 172°C expand Show data source
Hydrophobicity(logP)
2.145 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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