2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

C19H21ClF3N3O3 — CID 10455471

About 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (PubChem CID 10455471) has the molecular formula C19H21ClF3N3O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
• PubChem CID: 10455471
• Molecular Formula: C19H21ClF3N3O3
• Molecular Weight: 431.84 g/mol
• Exact Mass: 431.12
• IUPAC Name: 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
• SMILES: CC(C)C(NC(=O)CN1CCc2c([nH]c3ccc(Cl)cc23)C1=O)C(O)C(F)(F)F
• InChI: InChI=1S/C19H21ClF3N3O3/c1-9(2)15(17(28)19(21,22)23)25-14(27)8-26-6-5-11-12-7-10(20)3-4-13(12)24-16(11)18(26)29/h3-4,7,9,15,17,24,28H,5-6,8H2,1-2H3,(H,25,27)
• InChIKey: XCEFKOYUOMZUCB-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.84
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The IUPAC name of 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (CID 10455471) is 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

What is the SMILES notation for 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The canonical SMILES for 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is CC(C)C(NC(=O)CN1CCc2c([nH]c3ccc(Cl)cc23)C1=O)C(O)C(F)(F)F.

What is the InChIKey of 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The InChIKey is XCEFKOYUOMZUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O3/c1-9(2)15(17(28)19(21,22)23)25-14(27)8-26-6-5-11-12-7-10(20)3-4-13(12)24-16(11)18(26)29/h3-4,7,9,15,17,24,28H,5-6,8H2,1-2H3,(H,25,27).

What are the key properties of 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide has a molecular weight of 431.84 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is sourced from PubChem (CID 10455471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).