3-[2-(1H-indol-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase ID: 426940
• Molecular Formular: C26H23N3O
• Molecular Mass: 393.48032
• Monoisotopic Mass: 393.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]c2c(c1)cccc2
• InChI: InChI=1S/C26H23N3O/c30-20-8-5-7-18(15-20)26-25-22(21-9-2-4-11-24(21)28-25)12-13-29(26)16-19-14-17-6-1-3-10-23(17)27-19/h1-11,14-15,26-28,30H,12-13,16H2
• InChIKey: BNNIWYSEUIWEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386292
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.5858083
• LogD (pH = 7.4): 5.1761355
• Log P: 5.1972055
• Molar Refractivity: 120.7146 cm^3
• Polarizability: 48.77759 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 4.9
• LOG S: -5.47
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3