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

C32H36F3N5O6 — CID 67609953

IUPACmethyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
SMILESCCN(CC)C(=O)Cn1cc(C2C(=O)N(CC3CCCNC3)c3cc(C(=O)OC)ccc3N2OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C32H36F3N5O6/c1-4-37(5-2)27(41)19-38-18-23(22-10-6-7-11-24(22)38)28-29(42)39(17-20-9-8-14-36-16-20)26-15-21(30(43)45-3)12-13-25(26)40(28)46-31(44)32(33,34)35/h6-7,10-13,15,18,20,28,36H,4-5,8-9,14,16-17,19H2,1-3H3
InChIKeyYMCREGMWEPNRQM-UHFFFAOYSA-N
MW643.66 g/mol
LogP4.21
Rot. Bonds9

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

methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (PubChem CID 67609953) has the molecular formula C32H36F3N5O6 and a molecular weight of 643.66 g/mol. Its IUPAC name is methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)-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-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
PubChem CID67609953
Molecular FormulaC32H36F3N5O6
Molecular Weight643.66 g/mol
Exact Mass643.26
IUPAC Namemethyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate
SMILESCCN(CC)C(=O)Cn1cc(C2C(=O)N(CC3CCCNC3)c3cc(C(=O)OC)ccc3N2OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C32H36F3N5O6/c1-4-37(5-2)27(41)19-38-18-23(22-10-6-7-11-24(22)38)28-29(42)39(17-20-9-8-14-36-16-20)26-15-21(30(43)45-3)12-13-25(26)40(28)46-31(44)32(33,34)35/h6-7,10-13,15,18,20,28,36H,4-5,8-9,14,16-17,19H2,1-3H3
InChIKeyYMCREGMWEPNRQM-UHFFFAOYSA-N
XLogP4.21
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)-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-3-ylmethyl)-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-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate (CID 67609953) is methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)-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-3-ylmethyl)-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-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is CCN(CC)C(=O)Cn1cc(C2C(=O)N(CC3CCCNC3)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-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
The InChIKey is YMCREGMWEPNRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O6/c1-4-37(5-2)27(41)19-38-18-23(22-10-6-7-11-24(22)38)28-29(42)39(17-20-9-8-14-36-16-20)26-15-21(30(43)45-3)12-13-25(26)40(28)46-31(44)32(33,34)35/h6-7,10-13,15,18,20,28,36H,4-5,8-9,14,16-17,19H2,1-3H3.
What are the key properties of methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate?
methyl 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate has a molecular weight of 643.66 g/mol, XLogP of 4.21, 9 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-3-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxy-2H-quinoxaline-6-carboxylate is sourced from PubChem (CID 67609953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).