methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 634219
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCC(=C)C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NC(CCC(=C)C)C
• InChI: InChI=1S/C28H33N5O3/c1-17(2)10-11-18(3)31-21-14-23-25(32-19(4)34)26(28(35)36-5)33(27(23)30-16-21)13-12-20-15-29-24-9-7-6-8-22(20)24/h6-9,14-16,18,29,31H,1,10-13H2,2-5H3,(H,32,34)
• InChIKey: PNIAROCJGLHKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[(5-methylhex-5-en-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(1,4-dimethyl-4-penten-1-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467033
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.9551187
• LogD (pH = 7.4): 4.9655814
• Log P: 4.9657526
• Molar Refractivity: 144.4701 cm^3
• Polarizability: 55.403576 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 6.01
• LOG S: -8.16
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 10