ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate

C28H29F3N2O5S — CID 58639145

IUPACethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)N2CC(C(C)C)c3nc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1C
InChIInChI=1S/C28H29F3N2O5S/c1-5-37-26(34)16-38-25-13-10-21(14-18(25)4)39(35,36)33-15-22(17(2)3)27-24(33)12-11-23(32-27)19-6-8-20(9-7-19)28(29,30)31/h6-14,17,22H,5,15-16H2,1-4H3
InChIKeyKSIKVEINAYFQCW-UHFFFAOYSA-N
MW562.61 g/mol
LogP5.97
Rot. Bonds8

About ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate

ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate (PubChem CID 58639145) has the molecular formula C28H29F3N2O5S and a molecular weight of 562.61 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate
PubChem CID58639145
Molecular FormulaC28H29F3N2O5S
Molecular Weight562.61 g/mol
Exact Mass562.17
IUPAC Nameethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)N2CC(C(C)C)c3nc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1C
InChIInChI=1S/C28H29F3N2O5S/c1-5-37-26(34)16-38-25-13-10-21(14-18(25)4)39(35,36)33-15-22(17(2)3)27-24(33)12-11-23(32-27)19-6-8-20(9-7-19)28(29,30)31/h6-14,17,22H,5,15-16H2,1-4H3
InChIKeyKSIKVEINAYFQCW-UHFFFAOYSA-N
XLogP5.97
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
CID 58639214
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate
CID 69473230
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
CID 58629882
ethyl 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 58622892
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane
CID 142844389
ethyl 2-[4-[(7-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methylphenoxy]acetate
CID 91325290
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58901940
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate (CID 58639145) is ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)N2CC(C(C)C)c3nc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate?
The InChIKey is KSIKVEINAYFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O5S/c1-5-37-26(34)16-38-25-13-10-21(14-18(25)4)39(35,36)33-15-22(17(2)3)27-24(33)12-11-23(32-27)19-6-8-20(9-7-19)28(29,30)31/h6-14,17,22H,5,15-16H2,1-4H3.
What are the key properties of ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate has a molecular weight of 562.61 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate is sourced from PubChem (CID 58639145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).