3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid

C₅₅H₆₄F₆N₄O₈ — CID 159427868

About 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid

3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 159427868) has the molecular formula C₅₅H₆₄F₆N₄O₈ and a molecular weight of 1023.12 g/mol. Its IUPAC name is 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
• PubChem CID: 159427868
• Molecular Formula: C₅₅H₆₄F₆N₄O₈
• Molecular Weight: 1023.12 g/mol
• Exact Mass: 1022.46
• IUPAC Name: 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
• SMILES: CN(CCC(=O)O)CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21.O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C28H33F3N2O4.C27H31F3N2O4/c1-32(13-12-27(35)36)17-26(34)33-14-11-21-16-22(8-10-25(21)33)37-18-19-7-9-23(20-5-3-2-4-6-20)24(15-19)28(29,30)31;28-27(29,30)23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-36-21-7-9-24-20(15-21)11-13-32(24)25(33)16-31-12-10-26(34)35/h7-10,15-16,20H,2-6,11-14,17-18H2,1H3,(H,35,36);6-9,14-15,19,31H,1-5,10-13,16-17H2,(H,34,35)
• InChIKey: LQPFZRYCMKUXEE-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.12
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid?

The IUPAC name of 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid (CID 159427868) is 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid.

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

The canonical SMILES for 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21.O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21.

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

The InChIKey is LQPFZRYCMKUXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O4.C27H31F3N2O4/c1-32(13-12-27(35)36)17-26(34)33-14-11-21-16-22(8-10-25(21)33)37-18-19-7-9-23(20-5-3-2-4-6-20)24(15-19)28(29,30)31;28-27(29,30)23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-36-21-7-9-24-20(15-21)11-13-32(24)25(33)16-31-12-10-26(34)35/h7-10,15-16,20H,2-6,11-14,17-18H2,1H3,(H,35,36);6-9,14-15,19,31H,1-5,10-13,16-17H2,(H,34,35).

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

3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 1023.12 g/mol, XLogP of 10.91, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 159427868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159427868 — identifiers, structure, computed properties (public domain)

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