5-chloro-7-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1-benzofuran-2-carboxylic acid

• ChemBase ID: 435434
• Molecular Formular: C18H14ClN3O4
• Molecular Mass: 371.77446
• Monoisotopic Mass: 371.06728362
• SMILES: c12c(c3c4c(nc(c3)NCCO)[nH]cc4)cc(cc2cc(o1)C(=O)O)Cl
• Canonical SMILES: OCCNc1cc(c2c(n1)[nH]cc2)c1cc(Cl)cc2c1oc(c2)C(=O)O
• InChI: InChI=1S/C18H14ClN3O4/c19-10-5-9-6-14(18(24)25)26-16(9)13(7-10)12-8-15(20-3-4-23)22-17-11(12)1-2-21-17/h1-2,5-8,23H,3-4H2,(H,24,25)(H2,20,21,22)
• InChIKey: WMCSCIHXYJANCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-7-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1-benzofuran-2-carboxylic acid
• Synonyms: 5-chloro-7-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1-benzofuran-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0699575
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.5712733
• LogD (pH = 7.4): -0.6990809
• Log P: 0.8855126
• Molar Refractivity: 97.6556 cm^3
• Polarizability: 38.947327 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 3.18
• LOG S: -5.74
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 5