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

C28H29F3N4O6 — CID 67609740

IUPACmethyl 4-(3-aminopropyl)-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(CCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
InChIInChI=1S/C28H29F3N4O6/c1-39-26(37)17-9-10-22-23(14-17)34(12-5-11-32)25(36)24(35(22)41-27(38)28(29,30)31)20-16-33(15-18-6-4-13-40-18)21-8-3-2-7-19(20)21/h2-3,7-10,14,16,18,24H,4-6,11-13,15,32H2,1H3
InChIKeyZEXSXFQUNRRGMK-UHFFFAOYSA-N
MW574.56 g/mol
LogP3.87
Rot. Bonds8

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

methyl 4-(3-aminopropyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (PubChem CID 67609740) has the molecular formula C28H29F3N4O6 and a molecular weight of 574.56 g/mol. Its IUPAC name is methyl 4-(3-aminopropyl)-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-(3-aminopropyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
PubChem CID67609740
Molecular FormulaC28H29F3N4O6
Molecular Weight574.56 g/mol
Exact Mass574.20
IUPAC Namemethyl 4-(3-aminopropyl)-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(CCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
InChIInChI=1S/C28H29F3N4O6/c1-39-26(37)17-9-10-22-23(14-17)34(12-5-11-32)25(36)24(35(22)41-27(38)28(29,30)31)20-16-33(15-18-6-4-13-40-18)21-8-3-2-7-19(20)21/h2-3,7-10,14,16,18,24H,4-6,11-13,15,32H2,1H3
InChIKeyZEXSXFQUNRRGMK-UHFFFAOYSA-N
XLogP3.87
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-(3-aminopropyl)-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-(3-aminopropyl)-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-(3-aminopropyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (CID 67609740) is methyl 4-(3-aminopropyl)-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-(3-aminopropyl)-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-(3-aminopropyl)-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(CCCN)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F.
What is the InChIKey of methyl 4-(3-aminopropyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The InChIKey is ZEXSXFQUNRRGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O6/c1-39-26(37)17-9-10-22-23(14-17)34(12-5-11-32)25(36)24(35(22)41-27(38)28(29,30)31)20-16-33(15-18-6-4-13-40-18)21-8-3-2-7-19(20)21/h2-3,7-10,14,16,18,24H,4-6,11-13,15,32H2,1H3.
What are the key properties of methyl 4-(3-aminopropyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
methyl 4-(3-aminopropyl)-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 574.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropyl)-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 67609740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).