5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid

C24H24F3N3O6 — CID 118951590

IUPAC5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CN2CCOCC2)n3C)[nH]c(=O)c(C(=O)O)c1OC(=O)C(F)(F)F
InChIInChI=1S/C24H24F3N3O6/c1-3-16-19(28-21(31)18(22(32)33)20(16)36-23(34)24(25,26)27)13-4-5-17-14(10-13)11-15(29(17)2)12-30-6-8-35-9-7-30/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyDMYMSJDZDRZKGV-UHFFFAOYSA-N
MW507.47 g/mol
LogP3.09
Rot. Bonds6

About 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid

5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid (PubChem CID 118951590) has the molecular formula C24H24F3N3O6 and a molecular weight of 507.47 g/mol. Its IUPAC name is 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid
PubChem CID118951590
Molecular FormulaC24H24F3N3O6
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CN2CCOCC2)n3C)[nH]c(=O)c(C(=O)O)c1OC(=O)C(F)(F)F
InChIInChI=1S/C24H24F3N3O6/c1-3-16-19(28-21(31)18(22(32)33)20(16)36-23(34)24(25,26)27)13-4-5-17-14(10-13)11-15(29(17)2)12-30-6-8-35-9-7-30/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyDMYMSJDZDRZKGV-UHFFFAOYSA-N
XLogP3.09
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid (CID 118951590) is 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CN2CCOCC2)n3C)[nH]c(=O)c(C(=O)O)c1OC(=O)C(F)(F)F.
What is the InChIKey of 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid?
The InChIKey is DMYMSJDZDRZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O6/c1-3-16-19(28-21(31)18(22(32)33)20(16)36-23(34)24(25,26)27)13-4-5-17-14(10-13)11-15(29(17)2)12-30-6-8-35-9-7-30/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid?
5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid has a molecular weight of 507.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118951590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).