methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate

C26H27F3N4O6 — CID 67609904

IUPACmethyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
SMILESCCn1cc(C2C(=O)N(CCOCCN)c3cc(C(=O)OC)ccc3N2OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H27F3N4O6/c1-3-31-15-18(17-6-4-5-7-19(17)31)22-23(34)32(11-13-38-12-10-30)21-14-16(24(35)37-2)8-9-20(21)33(22)39-25(36)26(27,28)29/h4-9,14-15,22H,3,10-13,30H2,1-2H3
InChIKeyRFBKARQBEFGVCV-UHFFFAOYSA-N
MW548.52 g/mol
LogP3.34
Rot. Bonds9

About methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate

methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (PubChem CID 67609904) has the molecular formula C26H27F3N4O6 and a molecular weight of 548.52 g/mol. Its IUPAC name is methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
PubChem CID67609904
Molecular FormulaC26H27F3N4O6
Molecular Weight548.52 g/mol
Exact Mass548.19
IUPAC Namemethyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
SMILESCCn1cc(C2C(=O)N(CCOCCN)c3cc(C(=O)OC)ccc3N2OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H27F3N4O6/c1-3-31-15-18(17-6-4-5-7-19(17)31)22-23(34)32(11-13-38-12-10-30)21-14-16(24(35)37-2)8-9-20(21)33(22)39-25(36)26(27,28)29/h4-9,14-15,22H,3,10-13,30H2,1-2H3
InChIKeyRFBKARQBEFGVCV-UHFFFAOYSA-N
XLogP3.34
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate with MolForge

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Related Compounds

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CID 3190871
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CID 3190872
CID 3190872
CID 44279454
CID 44279454
CID 118734259
CID 118734259
CID 118734293
CID 118734293
CID 164611202
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CID 164620674
CID 164620674
CID 141736403
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CID 15840183
CID 15840183

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The IUPAC name of methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (CID 67609904) is methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The canonical SMILES for methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is CCn1cc(C2C(=O)N(CCOCCN)c3cc(C(=O)OC)ccc3N2OC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The InChIKey is RFBKARQBEFGVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6/c1-3-31-15-18(17-6-4-5-7-19(17)31)22-23(34)32(11-13-38-12-10-30)21-14-16(24(35)37-2)8-9-20(21)33(22)39-25(36)26(27,28)29/h4-9,14-15,22H,3,10-13,30H2,1-2H3.
What are the key properties of methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate has a molecular weight of 548.52 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-aminoethoxy)ethyl]-2-(1-ethylindol-3-yl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is sourced from PubChem (CID 67609904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).