methyl 3-acetamido-5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 462721
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCc1c[nH]c3c1cccc3)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H35N5O3/c1-17(2)12-13-33-26(28(35)36-5)25(32-19(4)34)23-14-21(16-30-27(23)33)31-18(3)10-11-20-15-29-24-9-7-6-8-22(20)24/h6-9,14-18,29,31H,10-13H2,1-5H3,(H,32,34)
• InChIKey: GYSSWGJUOJQSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-{[3-(1H-indol-3-yl)-1-methylpropyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467289
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.3026953
• LogD (pH = 7.4): 5.313226
• Log P: 5.3133984
• Molar Refractivity: 144.6926 cm^3
• Polarizability: 55.643 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 6.34
• LOG S: -8.53
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 9