methyl 1-(2-methoxyethyl)-5-({[4-(methylsulfanyl)phenyl]methyl}amino)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 362397
• Molecular Formular: C29H32N4O4S
• Molecular Mass: 532.65378
• Monoisotopic Mass: 532.21442652
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(SC)cc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)SC)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C29H32N4O4S/c1-36-16-15-33-27(29(35)37-2)26(32-25(34)14-11-20-7-5-4-6-8-20)24-17-22(19-31-28(24)33)30-18-21-9-12-23(38-3)13-10-21/h4-10,12-13,17,19,30H,11,14-16,18H2,1-3H3,(H,32,34)
• InChIKey: LEZSUSNOKDWAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-5-({[4-(methylsulfanyl)phenyl]methyl}amino)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-5-({[4-(methylsulfanyl)phenyl]methyl}amino)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-5-{[4-(methylthio)benzyl]amino}-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.3059816
• LogD (pH = 7.4): 5.3139167
• Log P: 5.3140635
• Molar Refractivity: 154.5344 cm^3
• Polarizability: 58.31144 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.47
• LOG S: -8.59
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10