3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase ID: 840087
• Molecular Formular: C25H22N2O3
• Molecular Mass: 398.45378
• Monoisotopic Mass: 398.16304257
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22N2O3/c28-18-5-3-4-17(13-18)25-24-20(19-6-1-2-7-21(19)26-24)10-11-27(25)14-16-8-9-22-23(12-16)30-15-29-22/h1-9,12-13,25-26,28H,10-11,14-15H2
• InChIKey: RMHXLUZUOQIXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3979397
• LogD (pH = 7.4): 4.788901
• Log P: 4.801676
• Molar Refractivity: 115.5175 cm^3
• Polarizability: 45.891907 Å^3
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.47
• LOG S: -4.38
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 3