[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite

C22H21ClIN3O2S — CID 139446910

About [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite

[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite (PubChem CID 139446910) has the molecular formula C22H21ClIN3O2S and a molecular weight of 553.85 g/mol. Its IUPAC name is [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite
• PubChem CID: 139446910
• Molecular Formula: C22H21ClIN3O2S
• Molecular Weight: 553.85 g/mol
• Exact Mass: 553.01
• IUPAC Name: [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite
• SMILES: CN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(SI)cc2)N1C(=O)CCl
• InChI: InChI=1S/C22H21ClIN3O2S/c1-26(2)22(29)18-11-16-15-5-3-4-6-17(15)25-20(16)21(27(18)19(28)12-23)13-7-9-14(30-24)10-8-13/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
• InChIKey: VNUTTZDRRWCFPF-NQIIRXRSSA-N
• XLogP: 4.78
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.85
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite?

The IUPAC name of [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite (CID 139446910) is [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite.

What is the SMILES notation for [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite?

The canonical SMILES for [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite is CN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(SI)cc2)N1C(=O)CCl.

What is the InChIKey of [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite?

The InChIKey is VNUTTZDRRWCFPF-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H21ClIN3O2S/c1-26(2)22(29)18-11-16-15-5-3-4-6-17(15)25-20(16)21(27(18)19(28)12-23)13-7-9-14(30-24)10-8-13/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1.

What are the key properties of [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite?

[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite has a molecular weight of 553.85 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite is sourced from PubChem (CID 139446910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).