5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride

C24H27ClF3N3O4 — CID 145032347

About 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride

5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride (PubChem CID 145032347) has the molecular formula C24H27ClF3N3O4 and a molecular weight of 513.94 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 145032347
• Molecular Formula: C24H27ClF3N3O4
• Molecular Weight: 513.94 g/mol
• Exact Mass: 513.16
• IUPAC Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
• SMILES: CCc1c(-c2ccc3c(c2)cc(CN2CCCCC2C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1O.Cl
• InChI: InChI=1S/C24H26F3N3O4.ClH/c1-3-16-20(28-22(32)19(21(16)31)23(33)34)13-7-8-17-14(10-13)11-15(29(17)2)12-30-9-5-4-6-18(30)24(25,26)27;/h7-8,10-11,18H,3-6,9,12H2,1-2H3,(H,33,34)(H2,28,31,32);1H
• InChIKey: WEHFIVPOJKGPEC-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 98.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.94
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride (CID 145032347) is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride is CCc1c(-c2ccc3c(c2)cc(CN2CCCCC2C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1O.Cl.

What is the InChIKey of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?

The InChIKey is WEHFIVPOJKGPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4.ClH/c1-3-16-20(28-22(32)19(21(16)31)23(33)34)13-7-8-17-14(10-13)11-15(29(17)2)12-30-9-5-4-6-18(30)24(25,26)27;/h7-8,10-11,18H,3-6,9,12H2,1-2H3,(H,33,34)(H2,28,31,32);1H.

What are the key properties of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?

5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 513.94 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 145032347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).