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

• ChemBase ID: 461989
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)C/C(=C/c1occc1)/C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C25H25N3O/c1-17(15-19-8-6-14-29-19)16-28-13-12-21-20-9-3-4-10-22(20)27-24(21)25(28)23-11-5-7-18(2)26-23/h3-11,14-15,25,27H,12-13,16H2,1-2H3/b17-15+
• InChIKey: FWHKNMWRERHRKF-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.329689
• LogD (pH = 7.4): 4.5394363
• Log P: 4.54289
• Molar Refractivity: 116.7487 cm^3
• Polarizability: 45.96621 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -4.73
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4