tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate

C35H39F3N2O6 — CID 68831261

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate (PubChem CID 68831261) has the molecular formula C35H39F3N2O6 and a molecular weight of 640.70 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
• PubChem CID: 68831261
• Molecular Formula: C35H39F3N2O6
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.28
• IUPAC Name: tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C35H39F3N2O6/c1-33(2,3)45-30(41)20-28(39-32(43)46-34(4,5)6)31(42)40-17-16-24-19-25(13-15-29(24)40)44-21-22-12-14-26(23-10-8-7-9-11-23)27(18-22)35(36,37)38/h7-15,18-19,28H,16-17,20-21H2,1-6H3,(H,39,43)
• InChIKey: AEXXNILVOCQGJK-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate?

The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate (CID 68831261) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate.

What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate?

The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate is CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccc21.

What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate?

The InChIKey is AEXXNILVOCQGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N2O6/c1-33(2,3)45-30(41)20-28(39-32(43)46-34(4,5)6)31(42)40-17-16-24-19-25(13-15-29(24)40)44-21-22-12-14-26(23-10-8-7-9-11-23)27(18-22)35(36,37)38/h7-15,18-19,28H,16-17,20-21H2,1-6H3,(H,39,43).

What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate?

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 640.70 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 68831261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).