DO1

2-{(R)-(2-chlorophenyl)[2-(piperidin-1-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 Count1
Bond Count56
Aromatic Bond Count16
2D diagram of DO1
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Chemical Component Summary

Name2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(~{R})-(2-chlorophenyl)-(2-piperidin-1-ylethoxy)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
SMILESACDLabs12.01c1cc(c(cc1)Cl)C(c3cc2c(c(C(=O)O)ccn2)n3)OCCN4CCCCC4
SMILESCACTVS3.385OC(=O)c1ccnc2cc([nH]c12)[CH](OCCN3CCCCC3)c4ccccc4Cl
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCCCC4)Cl
Canonical SMILESCACTVS3.385 OC(=O)c1ccnc2cc([nH]c12)[C@H](OCCN3CCCCC3)c4ccccc4Cl
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)[C@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCCCC4)Cl
InChIInChI1.03 InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m1/s1
InChIKeyInChI1.03 AWPYWZMMJZGPOX-OAQYLSRUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4062359
PubChem 132472263
ChEMBL CHEMBL4062359