methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate

• ChemBase ID: 826217
• Molecular Formular: C25H24N4O4S
• Molecular Mass: 476.54746
• Monoisotopic Mass: 476.15182627
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ncsc2)c1)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc3c2[nH]c(c3C)C)cc(c1)NC(=O)Cc1ncsc1
• InChI: InChI=1S/C25H24N4O4S/c1-14-15(2)28-23-20(14)5-4-6-21(23)24(31)26-11-16-7-17(25(32)33-3)9-18(8-16)29-22(30)10-19-12-34-13-27-19/h4-9,12-13,28H,10-11H2,1-3H3,(H,26,31)(H,29,30)
• InChIKey: AZZMPMVDUPKYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-{[(2,3-dimethyl-1H-indol-7-yl)formamido]methyl}-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• Synonyms: methyl 3-({[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}methyl)-5-[(1,3-thiazol-4-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 132.3697 cm^3
• Polarizability: 50.000298 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.409673
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7037508
• LogD (pH = 7.4): 3.7039473
• Log P: 3.7039502

供应商提供(Chembridge)

• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: 3.29
• LOG S: -8.08