methyl 5-{[1-(3-methoxyphenyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 351857
• Molecular Formular: C33H38N4O5
• Molecular Mass: 570.67862
• Monoisotopic Mass: 570.28422034
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(Cc1cc(OC)ccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CC(Nc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C33H38N4O5/c1-22(17-24-11-7-13-27(18-24)40-2)35-26-19-28-29(36-32(38)25-14-16-42-21-25)30(33(39)41-3)37(31(28)34-20-26)15-8-12-23-9-5-4-6-10-23/h4-7,9-11,13,18-20,22,25,35H,8,12,14-17,21H2,1-3H3,(H,36,38)
• InChIKey: MRDNSGUNUWRNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[1-(3-methoxyphenyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[1-(3-methoxyphenyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[2-(3-methoxyphenyl)-1-methylethyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247426
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.581382
• LogD (pH = 7.4): 5.5913377
• Log P: 5.5915256
• Molar Refractivity: 165.0104 cm^3
• Polarizability: 62.433975 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 6.33
• LOG S: -8.22
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 11