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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 2854-32-2
• MDL Number: MFCD01317813
• PubChem SID: 162225436
• PubChem CID: 2415

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9515834
• LogD (pH = 7.4): 2.9515834
• Log P: 2.9515834
• Molar Refractivity: 115.5007 cm^3
• Polarizability: 45.36443 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL; H2O: insoluble
• Apperance: off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Cannabinoid Receptor
• Gene Information: human ... CNR2(1269)

Product Information

• Purity: 97%
• Salt Data: Free Base

DETAILS

Sigma Aldrich - I151

Biochem/physiol Actions
CB2 cannabinoid receptor agonist.