IR5

1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone

Created:2013-01-16
Last modified:  2013-01-18

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count49
Aromatic Bond Count22
2D diagram of IR5

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Chemical Component Summary

Name1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
Systematic Name (OpenEye OEToolkits)1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxy-indolizin-3-yl]ethanone
FormulaC23 H19 N O3
Molecular Weight357.402
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c2cc(c3cc(Oc1ccccc1)ccn23)c4ccccc4CO)C
SMILESCACTVS3.370CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4CO
SMILESOpenEye OEToolkits1.7.6CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4CO
Canonical SMILESCACTVS3.370 CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4CO
Canonical SMILESOpenEye OEToolkits1.7.6 CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4CO
InChIInChI1.03 InChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3
InChIKeyInChI1.03 AHWAKNWAECVAHU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3770493
PubChem 70680608
ChEMBL CHEMBL3770493