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

C24H24F3N3O6 — CID 145032351

IUPAC(2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1c(-c2ccc3c(c2)cc(CN2CCOCC2)n3C)[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c1O
InChIInChI=1S/C24H24F3N3O6/c1-3-16-19(28-21(32)18(20(16)31)22(33)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,(H2,28,31,32)
InChIKeyUJKMERZHDOEVDU-UHFFFAOYSA-N
MW507.47 g/mol
LogP2.88
Rot. Bonds5

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

(2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 145032351) has the molecular formula C24H24F3N3O6 and a molecular weight of 507.47 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID145032351
Molecular FormulaC24H24F3N3O6
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name(2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1c(-c2ccc3c(c2)cc(CN2CCOCC2)n3C)[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c1O
InChIInChI=1S/C24H24F3N3O6/c1-3-16-19(28-21(32)18(20(16)31)22(33)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,(H2,28,31,32)
InChIKeyUJKMERZHDOEVDU-UHFFFAOYSA-N
XLogP2.88
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate (CID 145032351) is (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate is CCc1c(-c2ccc3c(c2)cc(CN2CCOCC2)n3C)[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c1O.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is UJKMERZHDOEVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O6/c1-3-16-19(28-21(32)18(20(16)31)22(33)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,(H2,28,31,32).
What are the key properties of (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate?
(2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 507.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-ethyl-4-hydroxy-6-[1-methyl-2-(morpholin-4-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 145032351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).