1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid

C20H22F3N3O5 — CID 10048920

About 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid

1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid (PubChem CID 10048920) has the molecular formula C20H22F3N3O5 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid.

Molecular Properties

• Compound Name: 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid
• PubChem CID: 10048920
• Molecular Formula: C20H22F3N3O5
• Molecular Weight: 441.41 g/mol
• Exact Mass: 441.15
• IUPAC Name: 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid
• SMILES: CC(C)C(NC(=O)CN1CCc2c([nH]c3c(C(=O)O)cccc23)C1=O)C(O)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O5/c1-9(2)14(17(28)20(21,22)23)24-13(27)8-26-7-6-11-10-4-3-5-12(19(30)31)15(10)25-16(11)18(26)29/h3-5,9,14,17,25,28H,6-8H2,1-2H3,(H,24,27)(H,30,31)
• InChIKey: BWDZZHFPXIMEKV-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 122.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid?

The IUPAC name of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid (CID 10048920) is 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid.

What is the SMILES notation for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid?

The canonical SMILES for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid is CC(C)C(NC(=O)CN1CCc2c([nH]c3c(C(=O)O)cccc23)C1=O)C(O)C(F)(F)F.

What is the InChIKey of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid?

The InChIKey is BWDZZHFPXIMEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5/c1-9(2)14(17(28)20(21,22)23)24-13(27)8-26-7-6-11-10-4-3-5-12(19(30)31)15(10)25-16(11)18(26)29/h3-5,9,14,17,25,28H,6-8H2,1-2H3,(H,24,27)(H,30,31).

What are the key properties of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid?

1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid has a molecular weight of 441.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid is sourced from PubChem (CID 10048920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).