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

C63H66F6N4O12 — CID 158705524

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

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid (PubChem CID 158705524) has the molecular formula C63H66F6N4O12 and a molecular weight of 1185.22 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
• PubChem CID: 158705524
• Molecular Formula: C63H66F6N4O12
• Molecular Weight: 1185.22 g/mol
• Exact Mass: 1184.46
• IUPAC Name: tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3ccc(Oc4ccccc4)c(C(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C.O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(Oc4ccccc4)c(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C36H41F3N2O7.C27H25F3N2O5/c1-34(2,3)47-32(43)17-18-40(33(44)48-35(4,5)6)22-31(42)41-19-16-25-21-27(13-14-29(25)41)45-23-24-12-15-30(28(20-24)36(37,38)39)46-26-10-8-7-9-11-26;28-27(29,30)22-14-18(6-9-24(22)37-20-4-2-1-3-5-20)17-36-21-7-8-23-19(15-21)11-13-32(23)25(33)16-31-12-10-26(34)35/h7-15,20-21H,16-19,22-23H2,1-6H3;1-9,14-15,31H,10-13,16-17H2,(H,34,35)
• InChIKey: IIBIREPBQOIDHA-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 182.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.22
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid?

The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid (CID 158705524) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid.

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

The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid is CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3ccc(Oc4ccccc4)c(C(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C.O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(Oc4ccccc4)c(C(F)(F)F)c3)ccc21.

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

The InChIKey is IIBIREPBQOIDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N2O7.C27H25F3N2O5/c1-34(2,3)47-32(43)17-18-40(33(44)48-35(4,5)6)22-31(42)41-19-16-25-21-27(13-14-29(25)41)45-23-24-12-15-30(28(20-24)36(37,38)39)46-26-10-8-7-9-11-26;28-27(29,30)22-14-18(6-9-24(22)37-20-4-2-1-3-5-20)17-36-21-7-8-23-19(15-21)11-13-32(23)25(33)16-31-12-10-26(34)35/h7-15,20-21H,16-19,22-23H2,1-6H3;1-9,14-15,31H,10-13,16-17H2,(H,34,35).

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

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid has a molecular weight of 1185.22 g/mol, XLogP of 12.96, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid is sourced from PubChem (CID 158705524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).