methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 541639
• Molecular Formular: C25H26N4O4S
• Molecular Mass: 478.56334
• Monoisotopic Mass: 478.16747633
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cscc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCc1cscc1
• InChI: InChI=1S/C25H26N4O4S/c1-16(30)28-22-21-12-19(26-13-18-9-11-34-15-18)14-27-24(21)29(23(22)25(31)33-3)10-8-17-4-6-20(32-2)7-5-17/h4-7,9,11-12,14-15,26H,8,10,13H2,1-3H3,(H,28,30)
• InChIKey: BVNVNKQGMCOQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-thienylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 134.3457 cm^3
• Polarizability: 50.158802 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 11.46703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.081484
• LogD (pH = 7.4): 4.089677
• Log P: 4.089818

供应商提供(Chembridge)

• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 4.69
• LOG S: -7.21