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

C24H24ClIN4O3S — CID 139446744

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

[[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl thiohypoiodite (PubChem CID 139446744) has the molecular formula C24H24ClIN4O3S and a molecular weight of 610.91 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]benzoyl]amino]methyl thiohypoiodite.

Molecular Properties

• Compound Name: [[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl thiohypoiodite
• PubChem CID: 139446744
• Molecular Formula: C24H24ClIN4O3S
• Molecular Weight: 610.91 g/mol
• Exact Mass: 610.03
• IUPAC Name: [[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl thiohypoiodite
• SMILES: CN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NCSI)cc2)N1C(=O)CCl
• InChI: InChI=1S/C24H24ClIN4O3S/c1-29(2)24(33)19-11-17-16-5-3-4-6-18(16)28-21(17)22(30(19)20(31)12-25)14-7-9-15(10-8-14)23(32)27-13-34-26/h3-10,19,22,28H,11-13H2,1-2H3,(H,27,32)/t19-,22+/m1/s1
• InChIKey: RVRJBNULTUWOJG-KNQAVFIVSA-N
• XLogP: 4.11
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.91
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]benzoyl]amino]methyl thiohypoiodite?

The IUPAC name of [[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl thiohypoiodite (CID 139446744) is [[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl 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]benzoyl]amino]methyl thiohypoiodite?

The canonical SMILES for [[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl thiohypoiodite is CN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NCSI)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]benzoyl]amino]methyl thiohypoiodite?

The InChIKey is RVRJBNULTUWOJG-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H24ClIN4O3S/c1-29(2)24(33)19-11-17-16-5-3-4-6-18(16)28-21(17)22(30(19)20(31)12-25)14-7-9-15(10-8-14)23(32)27-13-34-26/h3-10,19,22,28H,11-13H2,1-2H3,(H,27,32)/t19-,22+/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]benzoyl]amino]methyl thiohypoiodite?

[[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl thiohypoiodite has a molecular weight of 610.91 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]benzoyl]amino]methyl thiohypoiodite is sourced from PubChem (CID 139446744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).