methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate

C31H34F3N5O6 — CID 67610231

IUPACmethyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
SMILESCCN(CC)C(=O)Cn1cc(C2C(=O)N(C3CCNCC3)c3cc(C(=O)OC)ccc3N2OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C31H34F3N5O6/c1-4-36(5-2)26(40)18-37-17-22(21-8-6-7-9-23(21)37)27-28(41)38(20-12-14-35-15-13-20)25-16-19(29(42)44-3)10-11-24(25)39(27)45-30(43)31(32,33)34/h6-11,16-17,20,27,35H,4-5,12-15,18H2,1-3H3
InChIKeyHMPDACBQXZWMMM-UHFFFAOYSA-N
MW629.64 g/mol
LogP3.96
Rot. Bonds8

About methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate

methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (PubChem CID 67610231) has the molecular formula C31H34F3N5O6 and a molecular weight of 629.64 g/mol. Its IUPAC name is methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
PubChem CID67610231
Molecular FormulaC31H34F3N5O6
Molecular Weight629.64 g/mol
Exact Mass629.25
IUPAC Namemethyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
SMILESCCN(CC)C(=O)Cn1cc(C2C(=O)N(C3CCNCC3)c3cc(C(=O)OC)ccc3N2OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C31H34F3N5O6/c1-4-36(5-2)26(40)18-37-17-22(21-8-6-7-9-23(21)37)27-28(41)38(20-12-14-35-15-13-20)25-16-19(29(42)44-3)10-11-24(25)39(27)45-30(43)31(32,33)34/h6-11,16-17,20,27,35H,4-5,12-15,18H2,1-3H3
InChIKeyHMPDACBQXZWMMM-UHFFFAOYSA-N
XLogP3.96
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-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 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (CID 67610231) is methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is CCN(CC)C(=O)Cn1cc(C2C(=O)N(C3CCNCC3)c3cc(C(=O)OC)ccc3N2OC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The InChIKey is HMPDACBQXZWMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O6/c1-4-36(5-2)26(40)18-37-17-22(21-8-6-7-9-23(21)37)27-28(41)38(20-12-14-35-15-13-20)25-16-19(29(42)44-3)10-11-24(25)39(27)45-30(43)31(32,33)34/h6-11,16-17,20,27,35H,4-5,12-15,18H2,1-3H3.
What are the key properties of methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate has a molecular weight of 629.64 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-piperidin-4-yl-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is sourced from PubChem (CID 67610231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).