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95399-28-3 molecular structure
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3-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-1H-indole

ChemBase ID: 35318
Molecular Formular: C16H18N2
Molecular Mass: 238.32752
Monoisotopic Mass: 238.14699859
SMILES and InChIs

SMILES:
n1(c(ccc1C)C)CCc1c[nH]c2c1cccc2
Canonical SMILES:
Cc1ccc(n1CCc1c[nH]c2c1cccc2)C
InChI:
InChI=1S/C16H18N2/c1-12-7-8-13(2)18(12)10-9-14-11-17-16-6-4-3-5-15(14)16/h3-8,11,17H,9-10H2,1-2H3
InChIKey:
DVRSFBAQFCZILZ-UHFFFAOYSA-N

Cite this record

CBID:35318 http://www.chembase.cn/molecule-35318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-1H-indole
IUPAC Traditional name
3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1H-indole
Synonyms
3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-1H-indole
CAS Number
95399-28-3
MDL Number
MFCD02223273
PubChem SID
160998625
PubChem CID
774193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 774193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.11536  H Acceptors
H Donor LogD (pH = 5.5) 3.7878249 
LogD (pH = 7.4) 3.7878249  Log P 3.7878249 
Molar Refractivity 76.467 cm3 Polarizability 29.98912 Å3
Polar Surface Area 20.72 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
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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