6-bromo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole

• ChemBase ID: 130189
• Molecular Formular: C23H25BrN2O3
• Molecular Mass: 457.3602
• Monoisotopic Mass: 456.10485467
• SMILES: Brc1ccc2c(n(c(c2C(=O)c2ccc(OC)cc2)C)CCN2CCOCC2)c1
• Canonical SMILES: COc1ccc(cc1)C(=O)c1c(C)n(c2c1ccc(c2)Br)CCN1CCOCC1
• InChI: InChI=1S/C23H25BrN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3
• InChIKey: DUYGSAPQVOBOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole
• IUPAC Traditional name: 6-bromo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]indole
• Synonyms: WIN 54,461

Database IDs

• PubChem SID: 162224473
• PubChem CID: 9868699
• Chemspider ID: 8044390
• Wikipedia Title: WIN_54,461

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.414069
• LogD (pH = 7.4): 4.3243065
• Log P: 4.3658237
• Molar Refractivity: 118.946 cm^3
• Polarizability: 46.593445 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true