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

• ChemBase ID: 863238
• Molecular Formular: C29H36N6O3
• Molecular Mass: 516.63454
• Monoisotopic Mass: 516.28488904
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCN(CC1)C(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C29H36N6O3/c1-18(2)34-12-10-21(11-13-34)33-22-15-24-26(32-19(3)36)27(29(37)38-4)35(28(24)31-17-22)14-9-20-16-30-25-8-6-5-7-23(20)25/h5-8,15-18,21,30,33H,9-14H2,1-4H3,(H,32,36)
• InChIKey: XMTFFPKINOSZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[(1-isopropylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-[2-(1H-indol-3-yl)ethyl]-5-[(1-isopropyl-4-piperidinyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470071
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.30728233
• LogD (pH = 7.4): 1.7337705
• Log P: 3.6415255
• Molar Refractivity: 151.8691 cm^3
• Polarizability: 58.27887 Å^3
• Polar Surface Area: 104.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.39
• LOG S: -6.91
• Polar Surface Area: 104.28 Å^2
• Rotatable Bonds: 7