5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

C42H44F6N6O8 — CID 118950997

About 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 118950997) has the molecular formula C42H44F6N6O8 and a molecular weight of 874.84 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 118950997
• Molecular Formula: C42H44F6N6O8
• Molecular Weight: 874.84 g/mol
• Exact Mass: 874.31
• IUPAC Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CCc1c(-c2ccc3c(c2)cc(CN[C@@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN[C@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1O
• InChI: InChI=1S/2C21H22F3N3O4/c2*1-4-14-17(26-19(29)16(18(14)28)20(30)31)11-5-6-15-12(7-11)8-13(27(15)3)9-25-10(2)21(22,23)24/h2*5-8,10,25H,4,9H2,1-3H3,(H,30,31)(H2,26,28,29)/t2*10-/m10/s1
• InChIKey: ZSAJYENXZHWTFA-FTYBWHBYSA-N
• XLogP: 7.08
• TPSA: 214.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.84
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 118950997) is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CN[C@@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN[C@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1O.

What is the InChIKey of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is ZSAJYENXZHWTFA-FTYBWHBYSA-N. The full InChI is InChI=1S/2C21H22F3N3O4/c2*1-4-14-17(26-19(29)16(18(14)28)20(30)31)11-5-6-15-12(7-11)8-13(27(15)3)9-25-10(2)21(22,23)24/h2*5-8,10,25H,4,9H2,1-3H3,(H,30,31)(H2,26,28,29)/t2*10-/m10/s1.

What are the key properties of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 874.84 g/mol, XLogP of 7.08, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118950997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).