ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid

C52H48F8N4O8S2 — CID 161213475

About ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid

ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid (PubChem CID 161213475) has the molecular formula C52H48F8N4O8S2 and a molecular weight of 1073.09 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
• PubChem CID: 161213475
• Molecular Formula: C52H48F8N4O8S2
• Molecular Weight: 1073.09 g/mol
• Exact Mass: 1072.28
• IUPAC Name: ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
• SMILES: CCOC(=O)C(F)CNCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.O=C(O)C(F)CNCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
• InChI: InChI=1S/C27H26F4N2O4S.C25H22F4N2O4S/c1-2-36-26(35)22(28)14-32-15-24(34)33-11-10-18-12-19(8-9-23(18)33)37-16-20-13-21(17-6-4-3-5-7-17)25(38-20)27(29,30)31;26-20(24(33)34)12-30-13-22(32)31-9-8-16-10-17(6-7-21(16)31)35-14-18-11-19(15-4-2-1-3-5-15)23(36-18)25(27,28)29/h3-9,12-13,22,32H,2,10-11,14-16H2,1H3;1-7,10-11,20,30H,8-9,12-14H2,(H,33,34)
• InChIKey: UWNWFZPZBHXHGJ-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.09
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid (CID 161213475) is ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid.

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

The canonical SMILES for ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid is CCOC(=O)C(F)CNCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.O=C(O)C(F)CNCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.

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

The InChIKey is UWNWFZPZBHXHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O4S.C25H22F4N2O4S/c1-2-36-26(35)22(28)14-32-15-24(34)33-11-10-18-12-19(8-9-23(18)33)37-16-20-13-21(17-6-4-3-5-7-17)25(38-20)27(29,30)31;26-20(24(33)34)12-30-13-22(32)31-9-8-16-10-17(6-7-21(16)31)35-14-18-11-19(15-4-2-1-3-5-15)23(36-18)25(27,28)29/h3-9,12-13,22,32H,2,10-11,14-16H2,1H3;1-7,10-11,20,30H,8-9,12-14H2,(H,33,34).

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

ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid has a molecular weight of 1073.09 g/mol, XLogP of 10.31, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid is sourced from PubChem (CID 161213475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).