methyl 3-benzamido-5-{[(5-ethylfuran-2-yl)methyl]amino}-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 490405
• Molecular Formular: C28H26N4O5
• Molecular Mass: 498.52984
• Monoisotopic Mass: 498.19031995
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NCc1oc(cc1)CC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCc1ccc(o1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2Cc1ccco1)C(=O)OC
• InChI: InChI=1S/C28H26N4O5/c1-3-20-11-12-21(37-20)16-29-19-14-23-24(31-27(33)18-8-5-4-6-9-18)25(28(34)35-2)32(26(23)30-15-19)17-22-10-7-13-36-22/h4-15,29H,3,16-17H2,1-2H3,(H,31,33)
• InChIKey: PKCDLDBDKWDPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-{[(5-ethylfuran-2-yl)methyl]amino}-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-{[(5-ethylfuran-2-yl)methyl]amino}-1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-{[(5-ethyl-2-furyl)methyl]amino}-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.869827
• LogD (pH = 7.4): 4.87507
• Log P: 4.875138
• Molar Refractivity: 141.1477 cm^3
• Polarizability: 52.290913 Å^3
• Polar Surface Area: 111.53 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: 5.67
• LOG S: -8.14
• Polar Surface Area: 111.53 Å^2
• Rotatable Bonds: 8