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

C24H25F3N4O4 — CID 118951404

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

(2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 118951404) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 118951404
• Molecular Formula: C24H25F3N4O4
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.18
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCc1c(-c2ccc3c(c2)cc(CN2CCCC2)n3C)[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c1N
• InChI: InChI=1S/C24H25F3N4O4/c1-3-16-19(28)18(22(33)35-23(34)24(25,26)27)21(32)29-20(16)13-6-7-17-14(10-13)11-15(30(17)2)12-31-8-4-5-9-31/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H3,28,29,32)
• InChIKey: PAXFTPMGXGGVKJ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 110.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate (CID 118951404) is (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate is CCc1c(-c2ccc3c(c2)cc(CN2CCCC2)n3C)[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c1N.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate?

The InChIKey is PAXFTPMGXGGVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-3-16-19(28)18(22(33)35-23(34)24(25,26)27)21(32)29-20(16)13-6-7-17-14(10-13)11-15(30(17)2)12-31-8-4-5-9-31/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H3,28,29,32).

What are the key properties of (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate?

(2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 490.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-amino-5-ethyl-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 118951404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).