3-(anthracene-9-carbonyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole

• ChemBase ID: 130190
• Molecular Formular: C30H28N2O2
• Molecular Mass: 448.55552
• Monoisotopic Mass: 448.21507815
• SMILES: O=C(c1c2ccccc2cc2ccccc12)c1c2ccccc2n(c1C)CCN1CCOCC1
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)CCN1CCOCC1)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C30H28N2O2/c1-21-28(26-12-6-7-13-27(26)32(21)15-14-31-16-18-34-19-17-31)30(33)29-24-10-4-2-8-22(24)20-23-9-3-5-11-25(23)29/h2-13,20H,14-19H2,1H3
• InChIKey: JMOBMHYQLPPCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracene-9-carbonyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole
• IUPAC Traditional name: 3-(anthracene-9-carbonyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]indole
• Synonyms: WIN 56,098

Database IDs

• PubChem SID: 162224474
• PubChem CID: 9803721
• Chemspider ID: 7979481
• Wikipedia Title: WIN_56,098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.712102
• LogD (pH = 7.4): 5.6844482
• Log P: 5.733696
• Molar Refractivity: 137.7604 cm^3
• Polarizability: 56.681553 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false