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

• ChemBase ID: 377358
• Molecular Formular: C26H25N3O
• Molecular Mass: 395.4962
• Monoisotopic Mass: 395.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H25N3O/c1-30-24-14-5-2-9-19(24)10-8-17-29-18-15-21-20-11-3-4-12-22(20)28-25(21)26(29)23-13-6-7-16-27-23/h2-14,16,26,28H,15,17-18H2,1H3/b10-8+
• InChIKey: DMXOWLFPTBDTDC-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 48.047535 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.237581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.807465
• LogD (pH = 7.4): 4.948117
• Log P: 4.9502406
• Molar Refractivity: 121.9475 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -5.89