methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate

C31H33F3N4O6 — CID 67610056

About methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate

methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (PubChem CID 67610056) has the molecular formula C31H33F3N4O6 and a molecular weight of 614.62 g/mol. Its IUPAC name is methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
• PubChem CID: 67610056
• Molecular Formula: C31H33F3N4O6
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.24
• IUPAC Name: methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(CC1CCCNC1)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
• InChI: InChI=1S/C31H33F3N4O6/c1-42-29(40)20-10-11-25-26(14-20)37(16-19-6-4-12-35-15-19)28(39)27(38(25)44-30(41)31(32,33)34)23-18-36(17-21-7-5-13-43-21)24-9-3-2-8-22(23)24/h2-3,8-11,14,18-19,21,27,35H,4-7,12-13,15-17H2,1H3
• InChIKey: UUZRTNFNRPYSJT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?

The IUPAC name of methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (CID 67610056) is methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate.

What is the SMILES notation for methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?

The canonical SMILES for methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is COC(=O)c1ccc2c(c1)N(CC1CCCNC1)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F.

What is the InChIKey of methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?

The InChIKey is UUZRTNFNRPYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O6/c1-42-29(40)20-10-11-25-26(14-20)37(16-19-6-4-12-35-15-19)28(39)27(38(25)44-30(41)31(32,33)34)23-18-36(17-21-7-5-13-43-21)24-9-3-2-8-22(23)24/h2-3,8-11,14,18-19,21,27,35H,4-7,12-13,15-17H2,1H3.

What are the key properties of methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?

methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate has a molecular weight of 614.62 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is sourced from PubChem (CID 67610056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).