2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 225800
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H22N2O3/c25-22(13-15-6-7-20-21(12-15)27-11-3-10-26-20)24-9-8-19-17(14-24)16-4-1-2-5-18(16)23-19/h1-2,4-7,12,23H,3,8-11,13-14H2
• InChIKey: BVWRBVJVXVAYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164281710
• PubChem CID: 71753571

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3789191
• LogD (pH = 7.4): 2.3789191
• Log P: 2.3789191
• Molar Refractivity: 103.8006 cm^3
• Polarizability: 40.960598 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds