methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid

C31H33F3N4O6 — CID 67610055

About methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid

methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67610055) 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)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 67610055
• 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)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1ccc2nc(-c3cn(CC4CCCO4)c4ccccc34)c(=O)n(CC3CCCNC3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H32N4O4.C2HF3O2/c1-36-29(35)20-10-11-24-26(14-20)33(16-19-6-4-12-30-15-19)28(34)27(31-24)23-18-32(17-21-7-5-13-37-21)25-9-3-2-8-22(23)25;3-2(4,5)1(6)7/h2-3,8-11,14,18-19,21,30H,4-7,12-13,15-17H2,1H3;(H,6,7)
• InChIKey: URAFOQOJAFVKFP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 124.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid (CID 67610055) is methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc2nc(-c3cn(CC4CCCO4)c4ccccc34)c(=O)n(CC3CCCNC3)c2c1.O=C(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)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is URAFOQOJAFVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4.C2HF3O2/c1-36-29(35)20-10-11-24-26(14-20)33(16-19-6-4-12-30-15-19)28(34)27(31-24)23-18-32(17-21-7-5-13-37-21)25-9-3-2-8-22(23)25;3-2(4,5)1(6)7/h2-3,8-11,14,18-19,21,30H,4-7,12-13,15-17H2,1H3;(H,6,7).

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

methyl 3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 614.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 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)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67610055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).