methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[1-(methylsulfanyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 531460
• Molecular Formular: C27H33N5O4S
• Molecular Mass: 523.64702
• Monoisotopic Mass: 523.22532556
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(CSC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CSC)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H33N5O4S/c1-17(16-37-4)30-19-13-21-24(31-23(33)10-12-35-2)25(27(34)36-3)32(26(21)29-15-19)11-9-18-14-28-22-8-6-5-7-20(18)22/h5-8,13-15,17,28,30H,9-12,16H2,1-4H3,(H,31,33)
• InChIKey: JYTUMGXUOMZBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[1-(methylsulfanyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[1-(methylsulfanyl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-{[1-methyl-2-(methylthio)ethyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329421
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.103786
• LogD (pH = 7.4): 4.1130037
• Log P: 4.1131716
• Molar Refractivity: 149.9481 cm^3
• Polarizability: 57.54392 Å^3
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.58
• LOG S: -7.74
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 10