4LD

1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole

Created:2015-04-10
Last modified:  2015-07-01

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count59
Aromatic Bond Count25
2D diagram of 4LD

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Chemical Component Summary

Name1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
Systematic Name (OpenEye OEToolkits)4-[1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
FormulaC24 H23 N5 O2
Molecular Weight413.472
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc4cc2c1c(nccc1nc2cc4c3c(C)onc3C)c5c(nnc5C6CC6)C
SMILESCACTVS3.385COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C
SMILESOpenEye OEToolkits1.9.2Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC
Canonical SMILESCACTVS3.385 COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC
InChIInChI1.03 InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)
InChIKeyInChI1.03 WHDUHJYPRJXLGF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3581661
PubChem 77846025
ChEMBL CHEMBL3581661