(5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-methyl-1H-indol-2-yl)methanol

• ChemBase ID: 524840
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(c([nH]c2cc1)CO)C)N
• Canonical SMILES: OCc1[nH]c2c(c1C)cc(cc2)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C17H16N4O/c1-9-12-6-10(2-3-14(12)20-15(9)8-22)13-7-16(18)21-17-11(13)4-5-19-17/h2-7,20,22H,8H2,1H3,(H3,18,19,21)
• InChIKey: VPXLEJNMVACPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-methyl-1H-indol-2-yl)methanol
• IUPAC Traditional name: (5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-methyl-1H-indol-2-yl)methanol
• Synonyms: [5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-methyl-1H-indol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.59352
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.6109107
• LogD (pH = 7.4): 2.3679469
• Log P: 2.399389
• Molar Refractivity: 87.9114 cm^3
• Polarizability: 35.57821 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 4
• Log P: 2.26
• LOG S: -4.37
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 2