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

• ChemBase ID: 351283
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCc1c[nH]c2c1cccc2)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H29N5O4/c1-15(9-10-16-12-26-20-8-6-5-7-18(16)20)28-17-11-19-22(29-21(31)14-33-3)23(25(32)34-4)30(2)24(19)27-13-17/h5-8,11-13,15,26,28H,9-10,14H2,1-4H3,(H,29,31)
• InChIKey: KPQPZDUZZCHOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762457
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5168982
• LogD (pH = 7.4): 3.528033
• Log P: 3.5283585
• Molar Refractivity: 132.7238 cm^3
• Polarizability: 50.800274 Å^3
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.01
• LOG S: -6.99
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 8