tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C59H61F8N3O9S2 — CID 157368006

About tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 157368006) has the molecular formula C59H61F8N3O9S2 and a molecular weight of 1172.27 g/mol. Its IUPAC name is tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 157368006
• Molecular Formula: C59H61F8N3O9S2
• Molecular Weight: 1172.27 g/mol
• Exact Mass: 1171.37
• IUPAC Name: tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)cc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)cc21
• InChI: InChI=1S/C34H38F4N2O6S.C25H23F4NO3S/c1-32(2,3)45-29(42)13-14-39(31(43)46-33(4,5)6)19-28(41)40-15-12-22-16-27(25(35)18-26(22)40)44-20-23-17-24(21-10-8-7-9-11-21)30(47-23)34(36,37)38;1-24(2,3)33-23(31)30-10-9-16-11-21(19(26)13-20(16)30)32-14-17-12-18(15-7-5-4-6-8-15)22(34-17)25(27,28)29/h7-11,16-18H,12-15,19-20H2,1-6H3;4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: BJKNXSNWSULGBK-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 124.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.27
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 157368006) is tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)cc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)cc21.

What is the InChIKey of tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is BJKNXSNWSULGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N2O6S.C25H23F4NO3S/c1-32(2,3)45-29(42)13-14-39(31(43)46-33(4,5)6)19-28(41)40-15-12-22-16-27(25(35)18-26(22)40)44-20-23-17-24(21-10-8-7-9-11-21)30(47-23)34(36,37)38;1-24(2,3)33-23(31)30-10-9-16-11-21(19(26)13-20(16)30)32-14-17-12-18(15-7-5-4-6-8-15)22(34-17)25(27,28)29/h7-11,16-18H,12-15,19-20H2,1-6H3;4-8,11-13H,9-10,14H2,1-3H3.

What are the key properties of tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 1172.27 g/mol, XLogP of 15.46, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 157368006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).