5-(1H-indol-6-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 851154
• Molecular Formular: C17H16N2
• Molecular Mass: 248.32234
• Monoisotopic Mass: 248.13134852
• SMILES: c1(c2cc3[nH]ccc3cc2)c2c(CNCC2)ccc1
• Canonical SMILES: N1CCc2c(C1)cccc2c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C17H16N2/c1-2-14-11-18-8-7-16(14)15(3-1)13-5-4-12-6-9-19-17(12)10-13/h1-6,9-10,18-19H,7-8,11H2
• InChIKey: SBKXJDIDAMDUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-6-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(1H-indol-6-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(1H-indol-6-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.288456
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.15511496
• LogD (pH = 7.4): 1.3020378
• Log P: 3.3174706
• Molar Refractivity: 78.8383 cm^3
• Polarizability: 32.97678 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.09
• LOG S: -2.64
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1