ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate

C31H39F3N2O7 — CID 58020836

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (PubChem CID 58020836) has the molecular formula C31H39F3N2O7 and a molecular weight of 608.65 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
• PubChem CID: 58020836
• Molecular Formula: C31H39F3N2O7
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.27
• IUPAC Name: ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
• SMILES: CCOC(=O)CCN(CC(=O)N1CCc2cc(OCc3ccc(C(C)C)c(OC(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H39F3N2O7/c1-7-40-28(38)13-14-35(29(39)43-30(4,5)6)18-27(37)36-15-12-22-17-23(9-11-25(22)36)41-19-21-8-10-24(20(2)3)26(16-21)42-31(32,33)34/h8-11,16-17,20H,7,12-15,18-19H2,1-6H3
• InChIKey: YYZCHHSKJXBAIT-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (CID 58020836) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is CCOC(=O)CCN(CC(=O)N1CCc2cc(OCc3ccc(C(C)C)c(OC(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The InChIKey is YYZCHHSKJXBAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2O7/c1-7-40-28(38)13-14-35(29(39)43-30(4,5)6)18-27(37)36-15-12-22-17-23(9-11-25(22)36)41-19-21-8-10-24(20(2)3)26(16-21)42-31(32,33)34/h8-11,16-17,20H,7,12-15,18-19H2,1-6H3.

What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate has a molecular weight of 608.65 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is sourced from PubChem (CID 58020836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).