tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C33H38F6N2O6 — CID 58020845

About tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 58020845) has the molecular formula C33H38F6N2O6 and a molecular weight of 672.66 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 58020845
• Molecular Formula: C33H38F6N2O6
• Molecular Weight: 672.66 g/mol
• Exact Mass: 672.26
• IUPAC Name: tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OC/C=C/c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H38F6N2O6/c1-30(2,3)46-28(43)14-15-40(29(44)47-31(4,5)6)20-27(42)41-16-13-22-18-24(11-12-26(22)41)45-17-7-8-21-9-10-23(32(34,35)36)19-25(21)33(37,38)39/h7-12,18-19H,13-17,20H2,1-6H3/b8-7+
• InChIKey: UCSNENTWWGDQEC-BQYQJAHWSA-N
• XLogP: 7.67
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.66
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 58020845) is tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OC/C=C/c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is UCSNENTWWGDQEC-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H38F6N2O6/c1-30(2,3)46-28(43)14-15-40(29(44)47-31(4,5)6)20-27(42)41-16-13-22-18-24(11-12-26(22)41)45-17-7-8-21-9-10-23(32(34,35)36)19-25(21)33(37,38)39/h7-12,18-19H,13-17,20H2,1-6H3/b8-7+.

What are the key properties of tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 672.66 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[5-[(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 58020845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).