[1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

C28H28Cl2F3N5O5 — CID 67610149

About [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 67610149) has the molecular formula C28H28Cl2F3N5O5 and a molecular weight of 642.46 g/mol. Its IUPAC name is [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 67610149
• Molecular Formula: C28H28Cl2F3N5O5
• Molecular Weight: 642.46 g/mol
• Exact Mass: 641.14
• IUPAC Name: [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCN(CC)C(=O)C(OC(=O)C(F)(F)F)n1cc(-c2nc3cc(Cl)c(Cl)cc3n(CCOCCN)c2=O)c2ccccc21
• InChI: InChI=1S/C28H28Cl2F3N5O5/c1-3-36(4-2)25(40)26(43-27(41)28(31,32)33)38-15-17(16-7-5-6-8-21(16)38)23-24(39)37(10-12-42-11-9-34)22-14-19(30)18(29)13-20(22)35-23/h5-8,13-15,26H,3-4,9-12,34H2,1-2H3
• InChIKey: YATFRAUHMZHDJK-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 121.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.46
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 67610149) is [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is CCN(CC)C(=O)C(OC(=O)C(F)(F)F)n1cc(-c2nc3cc(Cl)c(Cl)cc3n(CCOCCN)c2=O)c2ccccc21.

What is the InChIKey of [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is YATFRAUHMZHDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N5O5/c1-3-36(4-2)25(40)26(43-27(41)28(31,32)33)38-15-17(16-7-5-6-8-21(16)38)23-24(39)37(10-12-42-11-9-34)22-14-19(30)18(29)13-20(22)35-23/h5-8,13-15,26H,3-4,9-12,34H2,1-2H3.

What are the key properties of [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 642.46 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[2-(2-aminoethoxy)ethyl]-6,7-dichloro-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67610149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).