3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

• ChemBase ID: 187877
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c12[nH]c3c(c1CCNC2c1cc(O)ccc1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1cccc(c1)O
• InChI: InChI=1S/C18H18N2O2/c1-22-13-5-6-16-15(10-13)14-7-8-19-17(18(14)20-16)11-3-2-4-12(21)9-11/h2-6,9-10,17,19-21H,7-8H2,1H3
• InChIKey: BPHFSKBWRHOQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• IUPAC Traditional name: 3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

Database IDs

• PubChem SID: 164243787
• PubChem CID: 3703545

CALCULATED PROPERTIES

• Acid pKa: 9.409833
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.51544476
• LogD (pH = 7.4): 2.2404628
• Log P: 2.7235346
• Molar Refractivity: 86.3065 cm^3
• Polarizability: 34.516006 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds