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

• ChemBase ID: 821185
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(C)(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C26H31N5O3/c1-16(32)30-22-20-12-18(29-15-26(2,3)4)14-28-24(20)31(23(22)25(33)34-5)11-10-17-13-27-21-9-7-6-8-19(17)21/h6-9,12-14,27,29H,10-11,15H2,1-5H3,(H,30,32)
• InChIKey: RZFPFHPCMXHHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467046
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4520106
• LogD (pH = 7.4): 4.463456
• Log P: 4.46364
• Molar Refractivity: 135.3929 cm^3
• Polarizability: 51.954853 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 5.52
• LOG S: -7.51
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 8