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

• ChemBase ID: 524489
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21N3O2/c1-2-6-19-17(5-1)18-10-12-27(14-16-8-9-21-22(13-16)29-15-28-21)24(23(18)26-19)20-7-3-4-11-25-20/h1-9,11,13,24,26H,10,12,14-15H2
• InChIKey: LBXBQZZMVXRYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0166245
• LogD (pH = 7.4): 4.1197424
• Log P: 4.1212296
• Molar Refractivity: 110.9326 cm^3
• Polarizability: 44.39581 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -4.35
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3