1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane

C22H26ClN3O — CID 143166821

About 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane

1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane (PubChem CID 143166821) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane.

Molecular Properties

• Compound Name: 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane
• PubChem CID: 143166821
• Molecular Formula: C22H26ClN3O
• Molecular Weight: 383.92 g/mol
• Exact Mass: 383.18
• IUPAC Name: 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane
• SMILES: CC.CC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Cl)cn3)n(C)c2c1
• InChI: InChI=1S/C20H20ClN3O.C2H6/c1-12(25)14-7-8-16-17(9-14)24(2)19(18(16)13-5-3-4-6-13)20-22-10-15(21)11-23-20;1-2/h7-11,13H,3-6H2,1-2H3;1-2H3
• InChIKey: KBHJRXIGGAZSPK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.92
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
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-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane?

The IUPAC name of 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane (CID 143166821) is 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane.

What is the SMILES notation for 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane?

The canonical SMILES for 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane is CC.CC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Cl)cn3)n(C)c2c1.

What is the InChIKey of 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane?

The InChIKey is KBHJRXIGGAZSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O.C2H6/c1-12(25)14-7-8-16-17(9-14)24(2)19(18(16)13-5-3-4-6-13)20-22-10-15(21)11-23-20;1-2/h7-11,13H,3-6H2,1-2H3;1-2H3.

What are the key properties of 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane?

1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane has a molecular weight of 383.92 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane is sourced from PubChem (CID 143166821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).