2-{2-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase ID: 827026
• Molecular Formular: C27H27N3O
• Molecular Mass: 409.52278
• Monoisotopic Mass: 409.2154125
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H27N3O/c1-19-7-5-11-25(28-19)27-26-23(22-9-3-4-10-24(22)29-26)16-18-30(27)17-6-8-20-12-14-21(31-2)15-13-20/h3-15,27,29H,16-18H2,1-2H3/b8-6+
• InChIKey: IAYALWMFKORAFB-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC Traditional name: 2-{2-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• Synonyms: 2-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8046503
• LogD (pH = 7.4): 5.076757
• Log P: 5.0816107
• Molar Refractivity: 126.539 cm^3
• Polarizability: 49.811638 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.88
• LOG S: -6.37
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4