tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one

C130H118BF24IN14O26S5 — CID 158562458

About tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one

tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one (PubChem CID 158562458) has the molecular formula C130H118BF24IN14O26S5 and a molecular weight of 3046.45 g/mol. Its IUPAC name is tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one
• PubChem CID: 158562458
• Molecular Formula: C130H118BF24IN14O26S5
• Molecular Weight: 3046.45 g/mol
• Exact Mass: 3044.57
• IUPAC Name: tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.CC(C)(C)OC(=O)n1c(-c2ccc(N3CCCS3(=O)=O)cc2)cc2ccc(OC(F)(F)F)cc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(OC(F)(F)F)cc21.CC(C)(C)OC(=O)n1ccc2ccc(OC(F)(F)F)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.FC(F)(F)Oc1ccc2cc[nH]c2c1.N#Cc1c(-c2ccc(N3CCCS3(=O)=O)cc2)[nH]c2cc(OC(F)(F)F)ccc12.O=S1(=O)CCCN1c1ccc(-c2cc3ccc(OC(F)(F)F)cc3[nH]2)cc1.O=S1(=O)CCCN1c1ccc(I)cc1
• InChI: InChI=1S/C23H23F3N2O5S.C21H18F3N3O3S.C19H14F3N3O3S.C18H15F3N2O3S.C14H15BF3NO5.C14H14F3NO3.C9H6F3NO.C9H10INO2S.C3H3F3O/c1-22(2,3)33-21(29)28-19(13-16-7-10-18(14-20(16)28)32-23(24,25)26)15-5-8-17(9-6-15)27-11-4-12-34(27,30)31;1-2-26-19-12-16(30-21(22,23)24)8-9-17(19)18(13-25)20(26)14-4-6-15(7-5-14)27-10-3-11-31(27,28)29;20-19(21,22)28-14-6-7-15-16(11-23)18(24-17(15)10-14)12-2-4-13(5-3-12)25-8-1-9-29(25,26)27;19-18(20,21)26-15-7-4-13-10-16(22-17(13)11-15)12-2-5-14(6-3-12)23-8-1-9-27(23,24)25;1-13(2,3)24-12(20)19-10-7-9(23-14(16,17)18)5-4-8(10)6-11(19)15(21)22;1-13(2,3)21-12(19)18-7-6-9-4-5-10(8-11(9)18)20-14(15,16)17;10-9(11,12)14-7-2-1-6-3-4-13-8(6)5-7;10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13;1-2(7)3(4,5)6/h5-10,13-14H,4,11-12H2,1-3H3;4-9,12H,2-3,10-11H2,1H3;2-7,10,24H,1,8-9H2;2-7,10-11,22H,1,8-9H2;4-7,21-22H,1-3H3;4-8H,1-3H3;1-5,13H;2-5H,1,6-7H2;1H3
• InChIKey: HRBASHJSTISWBU-UHFFFAOYSA-N
• XLogP: 30.95
• TPSA: 502.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3046.45
LogP ≤ 5	30.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one?

The IUPAC name of tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one (CID 158562458) is tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one?

The canonical SMILES for tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CC(C)(C)OC(=O)n1c(-c2ccc(N3CCCS3(=O)=O)cc2)cc2ccc(OC(F)(F)F)cc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(OC(F)(F)F)cc21.CC(C)(C)OC(=O)n1ccc2ccc(OC(F)(F)F)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.FC(F)(F)Oc1ccc2cc[nH]c2c1.N#Cc1c(-c2ccc(N3CCCS3(=O)=O)cc2)[nH]c2cc(OC(F)(F)F)ccc12.O=S1(=O)CCCN1c1ccc(-c2cc3ccc(OC(F)(F)F)cc3[nH]2)cc1.O=S1(=O)CCCN1c1ccc(I)cc1.

What is the InChIKey of tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one?

The InChIKey is HRBASHJSTISWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S.C21H18F3N3O3S.C19H14F3N3O3S.C18H15F3N2O3S.C14H15BF3NO5.C14H14F3NO3.C9H6F3NO.C9H10INO2S.C3H3F3O/c1-22(2,3)33-21(29)28-19(13-16-7-10-18(14-20(16)28)32-23(24,25)26)15-5-8-17(9-6-15)27-11-4-12-34(27,30)31;1-2-26-19-12-16(30-21(22,23)24)8-9-17(19)18(13-25)20(26)14-4-6-15(7-5-14)27-10-3-11-31(27,28)29;20-19(21,22)28-14-6-7-15-16(11-23)18(24-17(15)10-14)12-2-4-13(5-3-12)25-8-1-9-29(25,26)27;19-18(20,21)26-15-7-4-13-10-16(22-17(13)11-15)12-2-5-14(6-3-12)23-8-1-9-27(23,24)25;1-13(2,3)24-12(20)19-10-7-9(23-14(16,17)18)5-4-8(10)6-11(19)15(21)22;1-13(2,3)21-12(19)18-7-6-9-4-5-10(8-11(9)18)20-14(15,16)17;10-9(11,12)14-7-2-1-6-3-4-13-8(6)5-7;10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13;1-2(7)3(4,5)6/h5-10,13-14H,4,11-12H2,1-3H3;4-9,12H,2-3,10-11H2,1H3;2-7,10,24H,1,8-9H2;2-7,10-11,22H,1,8-9H2;4-7,21-22H,1-3H3;4-8H,1-3H3;1-5,13H;2-5H,1,6-7H2;1H3.

What are the key properties of tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one?

tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one has a molecular weight of 3046.45 g/mol, XLogP of 30.95, 18 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)indole-1-carboxylate;tert-butyl 6-(trifluoromethoxy)indole-1-carboxylate;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-(trifluoromethoxy)-1H-indole-3-carbonitrile;2-(4-iodophenyl)-1,2-thiazolidine 1,1-dioxide;[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethoxy)indol-2-yl]boronic acid;6-(trifluoromethoxy)-1H-indole;2-[4-[6-(trifluoromethoxy)-1H-indol-2-yl]phenyl]-1,2-thiazolidine 1,1-dioxide;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 158562458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).