methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 476714
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1c(c(OC)ccc1)OC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C28H32N4O6/c1-17(2)11-12-32-24(28(34)37-5)23(31-27(33)22-10-7-13-38-22)20-14-19(16-30-26(20)32)29-15-18-8-6-9-21(35-3)25(18)36-4/h6-10,13-14,16-17,29H,11-12,15H2,1-5H3,(H,31,33)
• InChIKey: JMQDRQKOVYEYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,3-dimethoxybenzyl)amino]-3-(2-furoylamino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551036
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.655825
• LogD (pH = 7.4): 4.663777
• Log P: 4.66391
• Molar Refractivity: 145.8191 cm^3
• Polarizability: 54.645813 Å^3
• Polar Surface Area: 116.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 5.34
• LOG S: -7.2
• Polar Surface Area: 116.85 Å^2
• Rotatable Bonds: 8