methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid

C31H34F3N5O6 — CID 67610230

About methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67610230) has the molecular formula C31H34F3N5O6 and a molecular weight of 629.64 g/mol. Its IUPAC name is methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 67610230
• Molecular Formula: C31H34F3N5O6
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.25
• IUPAC Name: methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)C(=O)Cn1cc(-c2nc3ccc(C(=O)OC)cc3n(C3CCNCC3)c2=O)c2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N5O4.C2HF3O2/c1-4-32(5-2)26(35)18-33-17-22(21-8-6-7-9-24(21)33)27-28(36)34(20-12-14-30-15-13-20)25-16-19(29(37)38-3)10-11-23(25)31-27;3-2(4,5)1(6)7/h6-11,16-17,20,30H,4-5,12-15,18H2,1-3H3;(H,6,7)
• InChIKey: RKBSCBFQMCSZLK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 135.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid (CID 67610230) is methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)Cn1cc(-c2nc3ccc(C(=O)OC)cc3n(C3CCNCC3)c2=O)c2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is RKBSCBFQMCSZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4.C2HF3O2/c1-4-32(5-2)26(35)18-33-17-22(21-8-6-7-9-24(21)33)27-28(36)34(20-12-14-30-15-13-20)25-16-19(29(37)38-3)10-11-23(25)31-27;3-2(4,5)1(6)7/h6-11,16-17,20,30H,4-5,12-15,18H2,1-3H3;(H,6,7).

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

methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 629.64 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-ylquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67610230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).