methyl 3-(2-methoxyacetamido)-5-[(5-methylhex-5-en-2-yl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 577555
• Molecular Formular: C28H36N4O4
• Molecular Mass: 492.60984
• Monoisotopic Mass: 492.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CCC(=C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCCc1ccccc1)NC(CCC(=C)C)C
• InChI: InChI=1S/C28H36N4O4/c1-19(2)13-14-20(3)30-22-16-23-25(31-24(33)18-35-4)26(28(34)36-5)32(27(23)29-17-22)15-9-12-21-10-7-6-8-11-21/h6-8,10-11,16-17,20,30H,1,9,12-15,18H2,2-5H3,(H,31,33)
• InChIKey: VEBCVDADNIGFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyacetamido)-5-[(5-methylhex-5-en-2-yl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methoxyacetamido)-5-[(5-methylhex-5-en-2-yl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1,4-dimethyl-4-penten-1-yl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.126784
• LogD (pH = 7.4): 5.137121
• Log P: 5.1374373
• Molar Refractivity: 144.438 cm^3
• Polarizability: 54.568584 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.05
• LOG S: -7.9
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12