tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C36H47F3N2O6 — CID 58020707

About tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 58020707) has the molecular formula C36H47F3N2O6 and a molecular weight of 660.77 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 58020707
• Molecular Formula: C36H47F3N2O6
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.34
• IUPAC Name: tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: Cc1c(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H47F3N2O6/c1-23-26-16-19-41(31(42)21-40(33(44)47-35(5,6)7)18-17-32(43)46-34(2,3)4)29(26)14-15-30(23)45-22-24-12-13-27(25-10-8-9-11-25)28(20-24)36(37,38)39/h12-15,20,25H,8-11,16-19,21-22H2,1-7H3
• InChIKey: RQRXBZHGAYGGCP-UHFFFAOYSA-N
• XLogP: 8.11
• 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	660.77
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 58020707) is tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-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-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is Cc1c(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

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

The InChIKey is RQRXBZHGAYGGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N2O6/c1-23-26-16-19-41(31(42)21-40(33(44)47-35(5,6)7)18-17-32(43)46-34(2,3)4)29(26)14-15-30(23)45-22-24-12-13-27(25-10-8-9-11-25)28(20-24)36(37,38)39/h12-15,20,25H,8-11,16-19,21-22H2,1-7H3.

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

tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 660.77 g/mol, XLogP of 8.11, 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-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 58020707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).