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2854-32-2 molecular structure
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2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(morpholin-4-yl)ethan-1-one

ChemBase ID: 131158
Molecular Formular: C23H23ClN2O4
Molecular Mass: 426.89272
Monoisotopic Mass: 426.13463491
SMILES and InChIs

SMILES:
Cc1c(c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC)CC(=O)N1CCOCC1
Canonical SMILES:
COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(n2C(=O)c1ccc(cc1)Cl)C
InChI:
InChI=1S/C23H23ClN2O4/c1-15-19(14-22(27)25-9-11-30-12-10-25)20-13-18(29-2)7-8-21(20)26(15)23(28)16-3-5-17(24)6-4-16/h3-8,13H,9-12,14H2,1-2H3
InChIKey:
BJSDNVVWJYDOLK-UHFFFAOYSA-N

Cite this record

CBID:131158 http://www.chembase.cn/molecule-131158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(morpholin-4-yl)ethan-1-one
IUPAC Traditional name
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(morpholin-4-yl)ethanone
Synonyms
BML-190
N-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetyl]morpholine
Indomethacin morpholinylamide
Indomethacin Morpholinylamide
BML-190
2-(1-(4-Chlorobenzoyl)-5-Methoxy-2-Methyl-1H-indol-3-yl)-1-Morpholinoethanone
CAS Number
2854-32-2
MDL Number
MFCD01317813
PubChem SID
162225436
PubChem CID
2415

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9515834  LogD (pH = 7.4) 2.9515834 
Log P 2.9515834  Molar Refractivity 115.5007 cm3
Polarizability 45.36443 Å3 Polar Surface Area 60.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
off-white solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Cannabinoid Receptor expand Show data source
Gene Information
human ... CNR2(1269) expand Show data source
Purity
97% expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I151 external link
Biochem/physiol Actions
CB2 cannabinoid receptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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