DNY

2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]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 Count56
Chiral Atom Count1
Bond Count59
Aromatic Bond Count16
2D diagram of DNY
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Chemical Component Summary

Name2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(~{S})-(2-chlorophenyl)-(3-piperidin-1-ylpropoxy)methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid
FormulaC23 H26 Cl N3 O3
Molecular Weight427.924
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(OC(c1c(cccc1)Cl)c3cc2c(c(C(=O)O)ccn2)n3)CCN4CCCCC4
SMILESCACTVS3.385OC(=O)c1ccnc2cc([nH]c12)[CH](OCCCN3CCCCC3)c4ccccc4Cl
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCCCN4CCCCC4)Cl
Canonical SMILESCACTVS3.385 OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCCN3CCCCC3)c4ccccc4Cl
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCCN4CCCCC4)Cl
InChIInChI1.03 InChI=1S/C23H26ClN3O3/c24-18-8-3-2-7-16(18)22(30-14-6-13-27-11-4-1-5-12-27)20-15-19-21(26-20)17(23(28)29)9-10-25-19/h2-3,7-10,15,22,26H,1,4-6,11-14H2,(H,28,29)/t22-/m0/s1
InChIKeyInChI1.03 MNARMTUGWVPRGA-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 132472264