2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate

C26H26F3N3O6 — CID 87774741

IUPAC2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate
SMILESCOCC[NH+](CCC(=O)O)Cc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H25N3O4.C2HF3O2/c1-31-11-10-27(9-8-23(28)29)15-16-6-7-21-18(12-16)14-22(25-21)19-13-17-4-2-3-5-20(17)26-24(19)30;3-2(4,5)1(6)7/h2-7,12-14,25H,8-11,15H2,1H3,(H,26,30)(H,28,29);(H,6,7)
InChIKeyGHVJZMJDJHADDQ-UHFFFAOYSA-N
MW533.50 g/mol
LogP1.48
Rot. Bonds9

About 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate

2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 87774741) has the molecular formula C26H26F3N3O6 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate
PubChem CID87774741
Molecular FormulaC26H26F3N3O6
Molecular Weight533.50 g/mol
Exact Mass533.18
IUPAC Name2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate
SMILESCOCC[NH+](CCC(=O)O)Cc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H25N3O4.C2HF3O2/c1-31-11-10-27(9-8-23(28)29)15-16-6-7-21-18(12-16)14-22(25-21)19-13-17-4-2-3-5-20(17)26-24(19)30;3-2(4,5)1(6)7/h2-7,12-14,25H,8-11,15H2,1H3,(H,26,30)(H,28,29);(H,6,7)
InChIKeyGHVJZMJDJHADDQ-UHFFFAOYSA-N
XLogP1.48
TPSA139.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate (CID 87774741) is 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate is COCC[NH+](CCC(=O)O)Cc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is GHVJZMJDJHADDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4.C2HF3O2/c1-31-11-10-27(9-8-23(28)29)15-16-6-7-21-18(12-16)14-22(25-21)19-13-17-4-2-3-5-20(17)26-24(19)30;3-2(4,5)1(6)7/h2-7,12-14,25H,8-11,15H2,1H3,(H,26,30)(H,28,29);(H,6,7).
What are the key properties of 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate?
2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 533.50 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87774741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).