[4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C27H35IN4O2S — CID 171081987

About [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

[4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 171081987) has the molecular formula C27H35IN4O2S and a molecular weight of 606.57 g/mol. Its IUPAC name is [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
• PubChem CID: 171081987
• Molecular Formula: C27H35IN4O2S
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.15
• IUPAC Name: [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
• SMILES: Cn1cc(-c2cc(C(C)(C)O)ccc2CN2CC(CC3CCNCC3)C2)c2ccn(SI)c2c1=O
• InChI: InChI=1S/C27H35IN4O2S/c1-27(2,34)21-5-4-20(16-31-14-19(15-31)12-18-6-9-29-10-7-18)23(13-21)24-17-30(3)26(33)25-22(24)8-11-32(25)35-28/h4-5,8,11,13,17-19,29,34H,6-7,9-10,12,14-16H2,1-3H3
• InChIKey: OAXLDKKDMXWADK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 62.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The IUPAC name of [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 171081987) is [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

What is the SMILES notation for [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The canonical SMILES for [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is Cn1cc(-c2cc(C(C)(C)O)ccc2CN2CC(CC3CCNCC3)C2)c2ccn(SI)c2c1=O.

What is the InChIKey of [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The InChIKey is OAXLDKKDMXWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35IN4O2S/c1-27(2,34)21-5-4-20(16-31-14-19(15-31)12-18-6-9-29-10-7-18)23(13-21)24-17-30(3)26(33)25-22(24)8-11-32(25)35-28/h4-5,8,11,13,17-19,29,34H,6-7,9-10,12,14-16H2,1-3H3.

What are the key properties of [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

[4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 606.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(2-hydroxypropan-2-yl)-2-[[3-(piperidin-4-ylmethyl)azetidin-1-yl]methyl]phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 171081987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).