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

• ChemBase ID: 669583
• Molecular Formular: C28H32N6O4
• Molecular Mass: 516.59148
• Monoisotopic Mass: 516.24850353
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCN(C(=O)C)CC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H32N6O4/c1-17(35)31-25-23-14-21(32-20-9-11-33(12-10-20)18(2)36)16-30-27(23)34(26(25)28(37)38-3)13-8-19-15-29-24-7-5-4-6-22(19)24/h4-7,14-16,20,29,32H,8-13H2,1-3H3,(H,31,35)
• InChIKey: FCAKQDOAAAAPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(1-acetyl-4-piperidinyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0851126
• LogD (pH = 7.4): 2.0948749
• Log P: 2.095037
• Molar Refractivity: 146.9729 cm^3
• Polarizability: 56.113644 Å^3
• Polar Surface Area: 121.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.33
• LOG S: -6.41
• Polar Surface Area: 121.35 Å^2
• Rotatable Bonds: 7