methyl 4-(5-aminopentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate

C30H33F3N4O6 — CID 67610005

IUPACmethyl 4-(5-aminopentyl)-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(CCCCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
InChIInChI=1S/C30H33F3N4O6/c1-41-28(39)19-11-12-24-25(16-19)36(14-6-2-5-13-34)27(38)26(37(24)43-29(40)30(31,32)33)22-18-35(17-20-8-7-15-42-20)23-10-4-3-9-21(22)23/h3-4,9-12,16,18,20,26H,2,5-8,13-15,17,34H2,1H3
InChIKeyXIGSYOXJUNIXRZ-UHFFFAOYSA-N
MW602.61 g/mol
LogP4.65
Rot. Bonds10

About methyl 4-(5-aminopentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate

methyl 4-(5-aminopentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (PubChem CID 67610005) has the molecular formula C30H33F3N4O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is methyl 4-(5-aminopentyl)-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-(5-aminopentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
PubChem CID67610005
Molecular FormulaC30H33F3N4O6
Molecular Weight602.61 g/mol
Exact Mass602.24
IUPAC Namemethyl 4-(5-aminopentyl)-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(CCCCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
InChIInChI=1S/C30H33F3N4O6/c1-41-28(39)19-11-12-24-25(16-19)36(14-6-2-5-13-34)27(38)26(37(24)43-29(40)30(31,32)33)22-18-35(17-20-8-7-15-42-20)23-10-4-3-9-21(22)23/h3-4,9-12,16,18,20,26H,2,5-8,13-15,17,34H2,1H3
InChIKeyXIGSYOXJUNIXRZ-UHFFFAOYSA-N
XLogP4.65
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-aminopentyl)-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-(5-aminopentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (CID 67610005) is methyl 4-(5-aminopentyl)-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-(5-aminopentyl)-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-(5-aminopentyl)-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(CCCCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F.
What is the InChIKey of methyl 4-(5-aminopentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The InChIKey is XIGSYOXJUNIXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O6/c1-41-28(39)19-11-12-24-25(16-19)36(14-6-2-5-13-34)27(38)26(37(24)43-29(40)30(31,32)33)22-18-35(17-20-8-7-15-42-20)23-10-4-3-9-21(22)23/h3-4,9-12,16,18,20,26H,2,5-8,13-15,17,34H2,1H3.
What are the key properties of methyl 4-(5-aminopentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
methyl 4-(5-aminopentyl)-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 602.61 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-aminopentyl)-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 67610005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).