QJS

5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid

Created:2017-01-06
Last modified:  2017-02-15

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count2
Bond Count43
Aromatic Bond Count16
2D diagram of QJS

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Chemical Component Summary

Name5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid
FormulaC19 H15 F N2 O3
Molecular Weight338.332
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[CH]3C[CH]3c4ccccc4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)C2CC2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F
Canonical SMILESCACTVS3.385 OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H]3C[C@@H]3c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F
InChIInChI1.03 InChI=1S/C19H15FN2O3/c20-11-6-7-15-14(8-11)16(17(21-15)19(24)25)22-18(23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13,21H,9H2,(H,22,23)(H,24,25)/t12-,13+/m1/s1
InChIKeyInChI1.03 LBCNHUJFDVBZDB-OLZOCXBDSA-N

Related Resource References

Resource NameReference
PubChem 7395803
ChEMBL CHEMBL4085766