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

C31H35F3N4O6 — CID 67610238

IUPACmethyl 4-(2-amino-4-methylpentyl)-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(CC(N)CC(C)C)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
InChIInChI=1S/C31H35F3N4O6/c1-18(2)13-20(35)15-37-26-14-19(29(40)42-3)10-11-25(26)38(44-30(41)31(32,33)34)27(28(37)39)23-17-36(16-21-7-6-12-43-21)24-9-5-4-8-22(23)24/h4-5,8-11,14,17-18,20-21,27H,6-7,12-13,15-16,35H2,1-3H3
InChIKeyMUMYNXAXSCVOIT-UHFFFAOYSA-N
MW616.64 g/mol
LogP4.90
Rot. Bonds9

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

methyl 4-(2-amino-4-methylpentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (PubChem CID 67610238) has the molecular formula C31H35F3N4O6 and a molecular weight of 616.64 g/mol. Its IUPAC name is methyl 4-(2-amino-4-methylpentyl)-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-amino-4-methylpentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
PubChem CID67610238
Molecular FormulaC31H35F3N4O6
Molecular Weight616.64 g/mol
Exact Mass616.25
IUPAC Namemethyl 4-(2-amino-4-methylpentyl)-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(CC(N)CC(C)C)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F
InChIInChI=1S/C31H35F3N4O6/c1-18(2)13-20(35)15-37-26-14-19(29(40)42-3)10-11-25(26)38(44-30(41)31(32,33)34)27(28(37)39)23-17-36(16-21-7-6-12-43-21)24-9-5-4-8-22(23)24/h4-5,8-11,14,17-18,20-21,27H,6-7,12-13,15-16,35H2,1-3H3
InChIKeyMUMYNXAXSCVOIT-UHFFFAOYSA-N
XLogP4.90
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-methylpentyl)-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-amino-4-methylpentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (CID 67610238) is methyl 4-(2-amino-4-methylpentyl)-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-amino-4-methylpentyl)-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-amino-4-methylpentyl)-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(CC(N)CC(C)C)C(=O)C(c1cn(CC3CCCO3)c3ccccc13)N2OC(=O)C(F)(F)F.
What is the InChIKey of methyl 4-(2-amino-4-methylpentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The InChIKey is MUMYNXAXSCVOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O6/c1-18(2)13-20(35)15-37-26-14-19(29(40)42-3)10-11-25(26)38(44-30(41)31(32,33)34)27(28(37)39)23-17-36(16-21-7-6-12-43-21)24-9-5-4-8-22(23)24/h4-5,8-11,14,17-18,20-21,27H,6-7,12-13,15-16,35H2,1-3H3.
What are the key properties of methyl 4-(2-amino-4-methylpentyl)-3-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
methyl 4-(2-amino-4-methylpentyl)-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 616.64 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-methylpentyl)-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 67610238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).