DNV

2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-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 Count48
Chiral Atom Count1
Bond Count51
Aromatic Bond Count21
2D diagram of DNV
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Chemical Component Summary

Name2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(~{S})-(2-chlorophenyl)-[2-(1-methylimidazol-2-yl)ethoxy]methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid
FormulaC21 H19 Cl N4 O3
Molecular Weight410.854
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)Cc4nccn4C
SMILESCACTVS3.385Cn1ccnc1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
SMILESOpenEye OEToolkits2.0.6Cn1ccnc1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
Canonical SMILESCACTVS3.385 Cn1ccnc1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
Canonical SMILESOpenEye OEToolkits2.0.6 Cn1ccnc1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
InChIInChI1.03 InChI=1S/C21H19ClN4O3/c1-26-10-9-24-18(26)7-11-29-20(13-4-2-3-5-15(13)22)17-12-16-19(25-17)14(21(27)28)6-8-23-16/h2-6,8-10,12,20,25H,7,11H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyInChI1.03 ULBCSYUKODTPKF-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 132472262