ethyl 2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]benzoate

• ChemBase ID: 186497
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(C(=O)OCC)cccc1)cccc3
• Canonical SMILES: CCOC(=O)c1ccccc1OCc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C28H28N2O4/c1-3-33-28(31)22-9-5-7-11-25(22)34-17-19-16-18(12-13-24(19)32-2)26-27-21(14-15-29-26)20-8-4-6-10-23(20)30-27/h4-13,16,26,29-30H,3,14-15,17H2,1-2H3
• InChIKey: MODMKZKNNYYVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]benzoate
• IUPAC Traditional name: ethyl 2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]benzoate

Database IDs

• PubChem SID: 164242407
• PubChem CID: 3847145

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.522281
• LogD (pH = 7.4): 4.2473564
• Log P: 5.143902
• Molar Refractivity: 132.1753 cm^3
• Polarizability: 52.268845 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds