[4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C21H23IN4OS — CID 146326872

About [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

[4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 146326872) has the molecular formula C21H23IN4OS and a molecular weight of 506.41 g/mol. Its IUPAC name is [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
• PubChem CID: 146326872
• Molecular Formula: C21H23IN4OS
• Molecular Weight: 506.41 g/mol
• Exact Mass: 506.06
• IUPAC Name: [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
• SMILES: Cn1cc(-c2cc(N)ccc2N2CCC3(CC2)CC3)c2ccn(SI)c2c1=O
• InChI: InChI=1S/C21H23IN4OS/c1-24-13-17(15-4-9-26(28-22)19(15)20(24)27)16-12-14(23)2-3-18(16)25-10-7-21(5-6-21)8-11-25/h2-4,9,12-13H,5-8,10-11,23H2,1H3
• InChIKey: HPJCGMBZSRRNDE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 56.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The IUPAC name of [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 146326872) is [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

What is the SMILES notation for [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The canonical SMILES for [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is Cn1cc(-c2cc(N)ccc2N2CCC3(CC2)CC3)c2ccn(SI)c2c1=O.

What is the InChIKey of [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The InChIKey is HPJCGMBZSRRNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN4OS/c1-24-13-17(15-4-9-26(28-22)19(15)20(24)27)16-12-14(23)2-3-18(16)25-10-7-21(5-6-21)8-11-25/h2-4,9,12-13H,5-8,10-11,23H2,1H3.

What are the key properties of [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

[4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 506.41 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 146326872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).