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

• ChemBase ID: 848373
• Molecular Formular: C26H25N3
• Molecular Mass: 379.4968
• Monoisotopic Mass: 379.20484782
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H25N3/c1-19(17-20-9-3-2-4-10-20)18-29-16-14-22-21-11-5-6-12-23(21)28-25(22)26(29)24-13-7-8-15-27-24/h2-13,15,17,26,28H,14,16,18H2,1H3/b19-17+
• InChIKey: MSHSIFBRWXIYIA-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 2-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1-(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): 4.9483566
• LogD (pH = 7.4): 5.3429866
• Log P: 5.351273
• Molar Refractivity: 119.7663 cm^3
• Polarizability: 47.433346 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.86
• LOG S: -5.74
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4