1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C62H73BrF12N4O12 — CID 158737470

About 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 158737470) has the molecular formula C62H73BrF12N4O12 and a molecular weight of 1374.16 g/mol. Its IUPAC name is 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 158737470
• Molecular Formula: C62H73BrF12N4O12
• Molecular Weight: 1374.16 g/mol
• Exact Mass: 1372.42
• IUPAC Name: 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H36F6N2O6.C22H32N2O6.C9H5BrF6/c1-28(2,3)44-26(41)10-11-38(27(42)45-29(4,5)6)17-25(40)39-12-9-20-15-23(7-8-24(20)39)43-18-19-13-21(30(32,33)34)16-22(14-19)31(35,36)37;1-21(2,3)29-19(27)10-11-23(20(28)30-22(4,5)6)14-18(26)24-12-9-15-13-16(25)7-8-17(15)24;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h7-8,13-16H,9-12,17-18H2,1-6H3;7-8,13,25H,9-12,14H2,1-6H3;1-3H,4H2
• InChIKey: ILVZCXTXIPGLKK-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 181.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.16
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 158737470) is 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21)C(=O)OC(C)(C)C.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1.

What is the InChIKey of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is ILVZCXTXIPGLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N2O6.C22H32N2O6.C9H5BrF6/c1-28(2,3)44-26(41)10-11-38(27(42)45-29(4,5)6)17-25(40)39-12-9-20-15-23(7-8-24(20)39)43-18-19-13-21(30(32,33)34)16-22(14-19)31(35,36)37;1-21(2,3)29-19(27)10-11-23(20(28)30-22(4,5)6)14-18(26)24-12-9-15-13-16(25)7-8-17(15)24;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h7-8,13-16H,9-12,17-18H2,1-6H3;7-8,13,25H,9-12,14H2,1-6H3;1-3H,4H2.

What are the key properties of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 1374.16 g/mol, XLogP of 15.03, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;tert-butyl 3-[[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 158737470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).