methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 682206
• Molecular Formular: C30H34N4O6
• Molecular Mass: 546.61416
• Monoisotopic Mass: 546.24783483
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(cc1)OCCO)NC(=O)COC)C(=O)OC
• Canonical SMILES: OCCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)COC)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H34N4O6/c1-38-20-26(36)33-27-25-17-23(31-18-22-10-12-24(13-11-22)40-16-15-35)19-32-29(25)34(28(27)30(37)39-2)14-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13,17,19,31,35H,6,9,14-16,18,20H2,1-2H3,(H,33,36)
• InChIKey: IVMQXWQZRWVEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[4-(2-hydroxyethoxy)benzyl]amino}-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.75985
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.88128
• LogD (pH = 7.4): 3.8894336
• Log P: 3.8897214
• Molar Refractivity: 154.5866 cm^3
• Polarizability: 58.341248 Å^3
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 4.2
• LOG S: -7.33
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 13