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

• ChemBase ID: 501843
• Molecular Formular: C29H35N5O4
• Molecular Mass: 517.6193
• Monoisotopic Mass: 517.26890463
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCC(C)(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C29H35N5O4/c1-29(2,3)17-32-20-13-22-24(33-27(35)19-10-12-38-16-19)25(28(36)37-4)34(26(22)31-15-20)11-9-18-14-30-23-8-6-5-7-21(18)23/h5-8,13-15,19,30,32H,9-12,16-17H2,1-4H3,(H,33,35)
• InChIKey: CKKZTTINRLNRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2472
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.5843706
• LogD (pH = 7.4): 4.595778
• Log P: 4.595985
• Molar Refractivity: 149.3886 cm^3
• Polarizability: 57.438297 Å^3
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 5.48
• LOG S: -7.61
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 9