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210179-46-7 molecular structure
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3-(4-methoxynaphthalene-1-carbonyl)-1-pentyl-1H-indole

ChemBase ID: 176346
Molecular Formular: C25H25NO2
Molecular Mass: 371.4715
Monoisotopic Mass: 371.18852905
SMILES and InChIs

SMILES:
c1ccc2c(c1)n(cc2C(=O)c1ccc(c2c1cccc2)OC)CCCCC
Canonical SMILES:
CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)OC
InChI:
InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3
InChIKey:
UBMPKJKGUQDHRM-UHFFFAOYSA-N

Cite this record

CBID:176346 http://www.chembase.cn/molecule-176346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxynaphthalene-1-carbonyl)-1-pentyl-1H-indole
IUPAC Traditional name
3-(4-methoxynaphthalene-1-carbonyl)-1-pentylindole
Synonyms
(4-Methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
1-Pentyl-3-(4-methoxynaphthoyl)indoleJWH 081
CAS Number
210179-46-7
PubChem SID
164232256
PubChem CID
10547208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P283600 external link Add to cart
PubChem 10547208 external link
Data Source Data ID Price
TRC
P283600 external link Add to cart Please log in.
Data Source Data ID
PubChem 10547208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.35531  LogD (pH = 7.4) 6.35531 
Log P 6.35531  Molar Refractivity 114.0047 cm3
Polarizability 46.51405 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale Pink Solid expand Show data source
Melting Point
127-129°C expand Show data source
Storage Condition
Controlled Substance, Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P283600 external link
An analgesic chemical which acts as a cannabinoid agonist at the CB1 and CB2 receptors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Huffman, J., et al.: Bioorg. Med. Chem., 11, 539 (2003)
  • • De Freitas, G., et al.: Eur. J. Med. Chem., 44, 2482 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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