ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C58H70F6N4O12 — CID 157444674

About ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 157444674) has the molecular formula C58H70F6N4O12 and a molecular weight of 1129.20 g/mol. Its IUPAC name is ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 157444674
• Molecular Formula: C58H70F6N4O12
• Molecular Weight: 1129.20 g/mol
• Exact Mass: 1128.49
• IUPAC Name: ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: CCOC(=O)CCN(CC(=O)N1CCc2cc(OCc3ccc(CC)c(C(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C.CCc1ccc(COc2ccc3c(c2)CCN3C(=O)CN(CCC(=O)O)C(=O)OC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C30H37F3N2O6.C28H33F3N2O6/c1-6-21-9-8-20(16-24(21)30(31,32)33)19-40-23-10-11-25-22(17-23)12-15-35(25)26(36)18-34(14-13-27(37)39-7-2)28(38)41-29(3,4)5;1-5-19-7-6-18(14-22(19)28(29,30)31)17-38-21-8-9-23-20(15-21)10-13-33(23)24(34)16-32(12-11-25(35)36)26(37)39-27(2,3)4/h8-11,16-17H,6-7,12-15,18-19H2,1-5H3;6-9,14-15H,5,10-13,16-17H2,1-4H3,(H,35,36)
• InChIKey: BSBULUGWZQQJDY-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 181.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.20
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	1
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 ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 157444674) is ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CCOC(=O)CCN(CC(=O)N1CCc2cc(OCc3ccc(CC)c(C(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C.CCc1ccc(COc2ccc3c(c2)CCN3C(=O)CN(CCC(=O)O)C(=O)OC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is BSBULUGWZQQJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O6.C28H33F3N2O6/c1-6-21-9-8-20(16-24(21)30(31,32)33)19-40-23-10-11-25-22(17-23)12-15-35(25)26(36)18-34(14-13-27(37)39-7-2)28(38)41-29(3,4)5;1-5-19-7-6-18(14-22(19)28(29,30)31)17-38-21-8-9-23-20(15-21)10-13-33(23)24(34)16-32(12-11-25(35)36)26(37)39-27(2,3)4/h8-11,16-17H,6-7,12-15,18-19H2,1-5H3;6-9,14-15H,5,10-13,16-17H2,1-4H3,(H,35,36).

What are the key properties of ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 1129.20 g/mol, XLogP of 11.37, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 157444674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).