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

C29H31F3N4O7 — CID 67610095

IUPACmethyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CCOCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
InChIInChI=1S/C29H31F3N4O7/c1-40-27(38)18-8-9-23-24(15-18)35(11-14-41-13-10-33)26(37)25(36(23)43-28(39)29(30,31)32)21-17-34(16-19-5-4-12-42-19)22-7-3-2-6-20(21)22/h2-3,6-9,15,17,19,25H,4-5,10-14,16,33H2,1H3
InChIKeyOHSLNBCMERIOJH-UHFFFAOYSA-N
MW604.58 g/mol
LogP3.50
Rot. Bonds10

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

methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (PubChem CID 67610095) has the molecular formula C29H31F3N4O7 and a molecular weight of 604.58 g/mol. Its IUPAC name is methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
PubChem CID67610095
Molecular FormulaC29H31F3N4O7
Molecular Weight604.58 g/mol
Exact Mass604.21
IUPAC Namemethyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CCOCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
InChIInChI=1S/C29H31F3N4O7/c1-40-27(38)18-8-9-23-24(15-18)35(11-14-41-13-10-33)26(37)25(36(23)43-28(39)29(30,31)32)21-17-34(16-19-5-4-12-42-19)22-7-3-2-6-20(21)22/h2-3,6-9,15,17,19,25H,4-5,10-14,16,33H2,1H3
InChIKeyOHSLNBCMERIOJH-UHFFFAOYSA-N
XLogP3.50
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The IUPAC name of methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (CID 67610095) is methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The canonical SMILES for methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is COC(=O)c1ccc2c(c1)N(CCOCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F.
What is the InChIKey of methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The InChIKey is OHSLNBCMERIOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O7/c1-40-27(38)18-8-9-23-24(15-18)35(11-14-41-13-10-33)26(37)25(36(23)43-28(39)29(30,31)32)21-17-34(16-19-5-4-12-42-19)22-7-3-2-6-20(21)22/h2-3,6-9,15,17,19,25H,4-5,10-14,16,33H2,1H3.
What are the key properties of methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate has a molecular weight of 604.58 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-aminoethoxy)ethyl]-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is sourced from PubChem (CID 67610095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).