About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate (PubChem CID 157258423) has the molecular formula C139H135F10N5O35
and a molecular weight of 2625.59 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate.
Frequently Asked Questions
What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate (CID 157258423) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate is CC(C)(C(=O)O)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H]1COC(=O)O1.CC(C)(C=O)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H]1COC(=O)O1.CC(C)(CO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.CC(C)(CO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H]1COC(=O)O1.COC(=O)C(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate?
The InChIKey is AXDYBJRZXOVPAI-BUTKHFLPSA-N. The full InChI is InChI=1S/C28H25F2NO8.C28H27F2NO7.C28H25F2NO7.C28H29F2NO7.C27H29F2NO6/c1-26(2,24(33)34)22-11-16-9-15(3-5-19(16)31(22)13-18-14-36-25(35)37-18)10-23(32)27(7-8-27)17-4-6-20-21(12-17)39-28(29,30)38-20;2*1-26(2,15-32)23-11-17-9-16(3-5-20(17)31(23)13-19-14-35-25(34)36-19)10-24(33)27(7-8-27)18-4-6-21-22(12-18)38-28(29,30)37-21;1-26(2,25(35)36-3)23-12-17-10-16(4-6-20(17)31(23)14-19(33)15-32)11-24(34)27(8-9-27)18-5-7-21-22(13-18)38-28(29,30)37-21;1-25(2,15-32)23-11-17-9-16(3-5-20(17)30(23)13-19(33)14-31)10-24(34)26(7-8-26)18-4-6-21-22(12-18)36-27(28,29)35-21/h3-6,9,11-12,18H,7-8,10,13-14H2,1-2H3,(H,33,34);3-6,9,11-12,19,32H,7-8,10,13-15H2,1-2H3;3-6,9,11-12,15,19H,7-8,10,13-14H2,1-2H3;4-7,10,12-13,19,32-33H,8-9,11,14-15H2,1-3H3;3-6,9,11-12,19,31-33H,7-8,10,13-15H2,1-2H3/t18-;4*19-/m11111/s1.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate has a molecular weight of 2625.59 g/mol, XLogP of 21.17, 42 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone;(4R)-4-[[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]methyl]-1,3-dioxolan-2-one;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanal;2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]indol-2-yl]-2-methylpropanoic acid;methyl 2-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 157258423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).