2-methyl-6-{2-[(2E)-4-methylpent-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase ID: 711982
• Molecular Formular: C23H27N3
• Molecular Mass: 345.48058
• Monoisotopic Mass: 345.22049788
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H27N3/c1-16(2)8-7-14-26-15-13-19-18-10-4-5-11-20(18)25-22(19)23(26)21-12-6-9-17(3)24-21/h4-12,16,23,25H,13-15H2,1-3H3/b8-7+
• InChIKey: OQWHNOWFIDSSDV-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.417903
• LogD (pH = 7.4): 4.7480106
• Log P: 4.754366
• Molar Refractivity: 109.1304 cm^3
• Polarizability: 43.16923 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.82
• LOG S: -5.95
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3