2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 453973
• Molecular Formular: C18H16N4
• Molecular Mass: 288.34644
• Monoisotopic Mass: 288.13749653
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1nc3[nH]ccc3cc1)C2
• Canonical SMILES: c1ccc2c(c1)[nH]c1c2CCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H16N4/c1-2-4-15-13(3-1)14-8-10-22(11-16(14)20-15)17-6-5-12-7-9-19-18(12)21-17/h1-7,9,20H,8,10-11H2,(H,19,21)
• InChIKey: IIMBMDQDMKRTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2012072
• LogD (pH = 7.4): 3.6947813
• Log P: 3.7074234
• Molar Refractivity: 88.5685 cm^3
• Polarizability: 34.69777 Å^3
• Polar Surface Area: 47.71 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: 2.68
• LOG S: -4.7
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 1