DLJ

2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Created: 2017-10-31
Last modified:  2018-03-28

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count2
Bond Count56
Aromatic Bond Count16
2D diagram of DLJ
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Chemical Component Summary

Name2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(~{S})-(2-chlorophenyl)-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethoxy]methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid
FormulaC22 H24 Cl N3 O3
Molecular Weight413.897
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)CC4CCCN4C
SMILESCACTVS3.385CN1CCC[CH]1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
SMILESOpenEye OEToolkits2.0.6CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
Canonical SMILESCACTVS3.385 CN1CCC[C@@H]1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CCC[C@@H]1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
InChIInChI1.03 InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)/t14-,21+/m1/s1
InChIKeyInChI1.03 FLCRYTPTFPDXRU-SZNDQCEHSA-N

Related Resource References

Resource NameReference
PubChem 132472261