methyl 5-{[(3-chlorophenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 316961
• Molecular Formular: C24H23ClN4O5
• Molecular Mass: 482.91622
• Monoisotopic Mass: 482.13569754
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(Cl)ccc1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1cccc(c1)Cl)NC(=O)c1ccco1
• InChI: InChI=1S/C24H23ClN4O5/c1-32-10-8-29-21(24(31)33-2)20(28-23(30)19-7-4-9-34-19)18-12-17(14-27-22(18)29)26-13-15-5-3-6-16(25)11-15/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H,28,30)
• InChIKey: CSGDHAXHMYWCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3-chlorophenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3-chlorophenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-chlorobenzyl)amino]-3-(2-furoylamino)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.917422
• LogD (pH = 7.4): 3.9252713
• Log P: 3.9254034
• Molar Refractivity: 130.3188 cm^3
• Polarizability: 48.51694 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.19
• LOG S: -6.9
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 8