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

• ChemBase ID: 540683
• Molecular Formular: C28H35N5O5
• Molecular Mass: 521.608
• Monoisotopic Mass: 521.26381925
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(C(O)(C)C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(C(O)(C)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H35N5O5/c1-17(28(2,3)36)31-19-14-21-24(32-23(34)11-13-37-4)25(27(35)38-5)33(26(21)30-16-19)12-10-18-15-29-22-9-7-6-8-20(18)22/h6-9,14-17,29,31,36H,10-13H2,1-5H3,(H,32,34)
• InChIKey: STHRSTLJKPSCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329237
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.3207393
• LogD (pH = 7.4): 3.3277133
• Log P: 3.3278522
• Molar Refractivity: 148.1715 cm^3
• Polarizability: 56.945263 Å^3
• Polar Surface Area: 130.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 3.9
• LOG S: -7.15
• Polar Surface Area: 130.5 Å^2
• Rotatable Bonds: 10