methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 342813
• Molecular Formular: C27H31N5O4S
• Molecular Mass: 521.63114
• Monoisotopic Mass: 521.2096755
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCSCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCSCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N5O4S/c1-35-16-23(33)31-24-21-13-19(30-18-8-11-37-12-9-18)15-29-26(21)32(25(24)27(34)36-2)10-7-17-14-28-22-6-4-3-5-20(17)22/h3-6,13-15,18,28,30H,7-12,16H2,1-2H3,(H,31,33)
• InChIKey: QTAAXHNPZVECCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(methoxyacetyl)amino]-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759669
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5098794
• LogD (pH = 7.4): 3.5195673
• Log P: 3.519875
• Molar Refractivity: 148.1571 cm^3
• Polarizability: 56.815987 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: 4.0
• LOG S: -7.5
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 8