3-(2-{[3-(2-hydroxyethoxy)phenyl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol

• ChemBase ID: 326641
• Molecular Formular: C26H26N2O3
• Molecular Mass: 414.49624
• Monoisotopic Mass: 414.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1
• InChI: InChI=1S/C26H26N2O3/c29-13-14-31-21-8-3-5-18(15-21)17-28-12-11-23-22-9-1-2-10-24(22)27-25(23)26(28)19-6-4-7-20(30)16-19/h1-10,15-16,26-27,29-30H,11-14,17H2
• InChIKey: PGBDCBBEXJUJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(2-hydroxyethoxy)phenyl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• IUPAC Traditional name: 3-(2-{[3-(2-hydroxyethoxy)phenyl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• Synonyms: 3-{2-[3-(2-hydroxyethoxy)benzyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386318
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6880605
• LogD (pH = 7.4): 4.30799
• Log P: 4.330669
• Molar Refractivity: 122.5061 cm^3
• Polarizability: 48.419144 Å^3
• Polar Surface Area: 68.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.96
• LOG S: -4.56
• Polar Surface Area: 68.72 Å^2
• Rotatable Bonds: 6