1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

C24H29ClN4O2S — CID 122694797

About 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 122694797) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
• PubChem CID: 122694797
• Molecular Formula: C24H29ClN4O2S
• Molecular Weight: 473.04 g/mol
• Exact Mass: 472.17
• IUPAC Name: 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
• SMILES: CSNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1
• InChI: InChI=1S/C24H29ClN4O2S/c1-16-23(22(31)15-28-11-8-20(30)9-12-28)24-21(13-17(14-26-24)7-10-27-32-2)29(16)19-5-3-18(25)4-6-19/h3-6,13-14,20,27,30H,7-12,15H2,1-2H3
• InChIKey: ZSWNEGCXXZQUTN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.04
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The IUPAC name of 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (CID 122694797) is 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The canonical SMILES for 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is CSNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The InChIKey is ZSWNEGCXXZQUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-16-23(22(31)15-28-11-8-20(30)9-12-28)24-21(13-17(14-26-24)7-10-27-32-2)29(16)19-5-3-18(25)4-6-19/h3-6,13-14,20,27,30H,7-12,15H2,1-2H3.

What are the key properties of 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 473.04 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 122694797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).