IE8

5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine

Created: 2013-04-10
Last modified:  2013-07-03

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count54
Aromatic Bond Count27
2D diagram of IE8
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Chemical Component Summary

Name5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
Systematic Name (OpenEye OEToolkits)(2R)-2-[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy-2-phenyl-ethanamine
FormulaC24 H20 N4 O2
Molecular Weight396.441
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n2cc(OC(c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5
SMILESCACTVS3.370NC[CH](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C(CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5
Canonical SMILESCACTVS3.370 NC[C@H](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)[C@H](CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5
InChIInChI1.03 InChI=1S/C24H20N4O2/c25-12-22(16-5-2-1-3-6-16)30-18-11-20(23(27-13-18)17-8-10-29-15-17)21-14-28-24-19(21)7-4-9-26-24/h1-11,13-15,22H,12,25H2,(H,26,28)/t22-/m0/s1
InChIKeyInChI1.03 GQBPIQNQRCHGPJ-QFIPXVFZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3330168
PubChem 71581423
ChEMBL CHEMBL3330168