1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone

C22H28ClF2N3O — CID 71557229

About 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 71557229) has the molecular formula C22H28ClF2N3O and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
• PubChem CID: 71557229
• Molecular Formula: C22H28ClF2N3O
• Molecular Weight: 423.94 g/mol
• Exact Mass: 423.19
• IUPAC Name: 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
• SMILES: CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CN1CCC(F)(F)CC1
• InChI: InChI=1S/C22H28ClF2N3O/c1-14(2)11-19-21-16(17-12-15(23)3-4-18(17)26-21)5-8-28(19)20(29)13-27-9-6-22(24,25)7-10-27/h3-4,12,14,19,26H,5-11,13H2,1-2H3
• InChIKey: QEADWSWHDUZNAY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone?

The IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone (CID 71557229) is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone.

What is the SMILES notation for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone?

The canonical SMILES for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone is CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CN1CCC(F)(F)CC1.

What is the InChIKey of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone?

The InChIKey is QEADWSWHDUZNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N3O/c1-14(2)11-19-21-16(17-12-15(23)3-4-18(17)26-21)5-8-28(19)20(29)13-27-9-6-22(24,25)7-10-27/h3-4,12,14,19,26H,5-11,13H2,1-2H3.

What are the key properties of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone?

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 423.94 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 71557229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).