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MFCD18914705 molecular structure
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6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole

ChemBase ID: 280086
Molecular Formular: C12H16N2O2S
Molecular Mass: 252.33264
Monoisotopic Mass: 252.09324876
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2NCCc2cc1)N1CCCC1
Canonical SMILES:
O=S(=O)(c1ccc2c(c1)NCC2)N1CCCC1
InChI:
InChI=1S/C12H16N2O2S/c15-17(16,14-7-1-2-8-14)11-4-3-10-5-6-13-12(10)9-11/h3-4,9,13H,1-2,5-8H2
InChIKey:
IAFSADHQNLKETH-UHFFFAOYSA-N

Cite this record

CBID:280086 http://www.chembase.cn/molecule-280086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
IUPAC Traditional name
6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
Synonyms
6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
MDL Number
MFCD18914705
PubChem SID
180665617
PubChem CID
54595347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87153 external link Add to cart Please log in.
Data Source Data ID
PubChem 54595347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9420537  LogD (pH = 7.4) 0.9450544 
Log P 0.9450928  Molar Refractivity 69.0537 cm3
Polarizability 26.268105 Å3 Polar Surface Area 49.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
181 - 183°C expand Show data source
Hydrophobicity(logP)
2.145 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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