[5-({[2-(1H-indol-1-yl)ethyl](methyl)amino}methyl)furan-2-yl]methanol

• ChemBase ID: 571089
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: n1(ccc2c1cccc2)CCN(Cc1oc(cc1)CO)C
• Canonical SMILES: OCc1ccc(o1)CN(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H20N2O2/c1-18(12-15-6-7-16(13-20)21-15)10-11-19-9-8-14-4-2-3-5-17(14)19/h2-9,20H,10-13H2,1H3
• InChIKey: CKNZTOCSFNHKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[2-(1H-indol-1-yl)ethyl](methyl)amino}methyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-({[2-(indol-1-yl)ethyl](methyl)amino}methyl)furan-2-yl]methanol
• Synonyms: (5-{[[2-(1H-indol-1-yl)ethyl](methyl)amino]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38006467
• LogD (pH = 7.4): 1.3940572
• Log P: 2.2516994
• Molar Refractivity: 83.7572 cm^3
• Polarizability: 33.276752 Å^3
• Polar Surface Area: 41.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -2.59
• Polar Surface Area: 41.54 Å^2
• Rotatable Bonds: 6