(5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile

C97H71F11N12O4S2 — CID 158705207

About (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile

(5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile (PubChem CID 158705207) has the molecular formula C97H71F11N12O4S2 and a molecular weight of 1741.83 g/mol. Its IUPAC name is (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile
• PubChem CID: 158705207
• Molecular Formula: C97H71F11N12O4S2
• Molecular Weight: 1741.83 g/mol
• Exact Mass: 1740.50
• IUPAC Name: (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile
• SMILES: C/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.C/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2cccnc12.C/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ncccc12.O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)c3cc(F)ccc23)S1.O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)c3cccc(F)c23)S1
• InChI: InChI=1S/C21H17F3N2.2C20H16F3N3.2C18H11FN2O2S/c1-14-7-16(10-18(9-14)21(22,23)24)12-26-13-17(8-15(2)11-25)19-5-3-4-6-20(19)26;1-13-6-15(9-17(8-13)20(21,22)23)11-26-12-16(7-14(2)10-24)19-18(26)4-3-5-25-19;1-13-6-15(9-17(8-13)20(21,22)23)11-26-12-16(7-14(2)10-24)18-4-3-5-25-19(18)26;19-13-7-4-8-14-16(13)11(9-15-17(22)20-18(23)24-15)10-21(14)12-5-2-1-3-6-12;19-12-6-7-14-11(8-16-17(22)20-18(23)24-16)10-21(15(14)9-12)13-4-2-1-3-5-13/h3-10,13H,12H2,1-2H3;2*3-9,12H,11H2,1-2H3;2*1-10H,(H,20,22,23)/b15-8-;2*14-7-;15-9-;16-8-
• InChIKey: IIAJXELDJROIMH-GMIQQTEQSA-N
• XLogP: 24.81
• TPSA: 214.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.83
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile?

The IUPAC name of (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile (CID 158705207) is (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile.

What is the SMILES notation for (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile?

The canonical SMILES for (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile is C/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.C/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2cccnc12.C/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ncccc12.O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)c3cc(F)ccc23)S1.O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)c3cccc(F)c23)S1.

What is the InChIKey of (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile?

The InChIKey is IIAJXELDJROIMH-GMIQQTEQSA-N. The full InChI is InChI=1S/C21H17F3N2.2C20H16F3N3.2C18H11FN2O2S/c1-14-7-16(10-18(9-14)21(22,23)24)12-26-13-17(8-15(2)11-25)19-5-3-4-6-20(19)26;1-13-6-15(9-17(8-13)20(21,22)23)11-26-12-16(7-14(2)10-24)19-18(26)4-3-5-25-19;1-13-6-15(9-17(8-13)20(21,22)23)11-26-12-16(7-14(2)10-24)18-4-3-5-25-19(18)26;19-13-7-4-8-14-16(13)11(9-15-17(22)20-18(23)24-15)10-21(14)12-5-2-1-3-6-12;19-12-6-7-14-11(8-16-17(22)20-18(23)24-16)10-21(15(14)9-12)13-4-2-1-3-5-13/h3-10,13H,12H2,1-2H3;2*3-9,12H,11H2,1-2H3;2*1-10H,(H,20,22,23)/b15-8-;2*14-7-;15-9-;16-8-.

What are the key properties of (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile?

(5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile has a molecular weight of 1741.83 g/mol, XLogP of 24.81, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-fluoro-1-phenylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 158705207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).