5-(1H-indol-6-yl)isoquinoline

• ChemBase ID: 451970
• Molecular Formular: C17H12N2
• Molecular Mass: 244.29058
• Monoisotopic Mass: 244.10004839
• SMILES: c1(c2cc3[nH]ccc3cc2)c2c(cncc2)ccc1
• Canonical SMILES: n1ccc2c(c1)cccc2c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C17H12N2/c1-2-14-11-18-8-7-16(14)15(3-1)13-5-4-12-6-9-19-17(12)10-13/h1-11,19H
• InChIKey: VHYVAARIRUTNOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-6-yl)isoquinoline
• IUPAC Traditional name: 5-(1H-indol-6-yl)isoquinoline
• Synonyms: 5-(1H-indol-6-yl)isoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27874
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4058714
• LogD (pH = 7.4): 3.4898248
• Log P: 3.4910376
• Molar Refractivity: 76.574 cm^3
• Polarizability: 33.490757 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.7
• LOG S: -5.25
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1