methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 653243
• Molecular Formular: C29H27F2N5O4
• Molecular Mass: 547.5525864
• Monoisotopic Mass: 547.20311081
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1cc(c(cc1)F)F)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(c(c3)F)F)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H27F2N5O4/c1-39-16-25(37)35-26-21-12-19(32-13-17-7-8-22(30)23(31)11-17)15-34-28(21)36(27(26)29(38)40-2)10-9-18-14-33-24-6-4-3-5-20(18)24/h3-8,11-12,14-15,32-33H,9-10,13,16H2,1-2H3,(H,35,37)
• InChIKey: LKSPVHYYAKQMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3,4-difluorobenzyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-[(methoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7596655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.6687174
• LogD (pH = 7.4): 4.676805
• Log P: 4.677092
• Molar Refractivity: 148.7494 cm^3
• Polarizability: 56.044758 Å^3
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.99
• LOG S: -8.3
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 9