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

• ChemBase ID: 731578
• Molecular Formular: C26H25N3O4S
• Molecular Mass: 475.5594
• Monoisotopic Mass: 475.1565773
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2cscc2)c1)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc3c2[nH]c(c3C)C)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C26H25N3O4S/c1-15-16(2)28-24-21(15)5-4-6-22(24)25(31)27-13-18-9-19(26(32)33-3)12-20(10-18)29-23(30)11-17-7-8-34-14-17/h4-10,12,14,28H,11,13H2,1-3H3,(H,27,31)(H,29,30)
• InChIKey: QYBUSCJUYNHVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.4397492
• LogD (pH = 7.4): 4.439749
• Log P: 4.4397492
• Molar Refractivity: 134.6391 cm^3
• Polarizability: 50.86516 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.6
• LOG S: -8.64
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 7