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

C36H41F3N2O7 — CID 68830660

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

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate (PubChem CID 68830660) has the molecular formula C36H41F3N2O7 and a molecular weight of 670.73 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
• PubChem CID: 68830660
• Molecular Formula: C36H41F3N2O7
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.29
• IUPAC Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)N1CCc2cc(OCc3ccc(OCc4ccccc4)c(C(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H41F3N2O7/c1-34(2,3)47-32(43)28(40-33(44)48-35(4,5)6)20-31(42)41-17-16-25-19-26(13-14-29(25)41)45-22-24-12-15-30(27(18-24)36(37,38)39)46-21-23-10-8-7-9-11-23/h7-15,18-19,28H,16-17,20-22H2,1-6H3,(H,40,44)
• InChIKey: QMZOFFUSXRBTMU-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate (CID 68830660) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate.

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

The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate is CC(C)(C)OC(=O)NC(CC(=O)N1CCc2cc(OCc3ccc(OCc4ccccc4)c(C(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C.

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

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

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

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 670.73 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 68830660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).