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

• ChemBase ID: 618171
• Molecular Formular: C24H22N2O2
• Molecular Mass: 370.44368
• Monoisotopic Mass: 370.16812795
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc(c1)O
• InChI: InChI=1S/C24H22N2O2/c27-18-7-3-5-16(13-18)15-26-12-11-21-20-9-1-2-10-22(20)25-23(21)24(26)17-6-4-8-19(28)14-17/h1-10,13-14,24-25,27-28H,11-12,15H2
• InChIKey: GNFRSPMMTJYQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.099943
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.39725
• LogD (pH = 7.4): 4.855399
• Log P: 4.874877
• Molar Refractivity: 111.7315 cm^3
• Polarizability: 44.07331 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.24
• LOG S: -4.39
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 3