2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide

C23H20IN5O3S — CID 10840852

IUPAC2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3I)c2c1
InChIInChI=1S/C23H20IN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
InChIKeyXJQDTUMETVLTMC-UHFFFAOYSA-N
MW573.42 g/mol
LogP3.55
Rot. Bonds6

About 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide

2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide (PubChem CID 10840852) has the molecular formula C23H20IN5O3S and a molecular weight of 573.42 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide
PubChem CID10840852
Molecular FormulaC23H20IN5O3S
Molecular Weight573.42 g/mol
Exact Mass573.03
IUPAC Name2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3I)c2c1
InChIInChI=1S/C23H20IN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
InChIKeyXJQDTUMETVLTMC-UHFFFAOYSA-N
XLogP3.55
TPSA154.92 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.42
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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US8569313, Inhibitor 13
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Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide?
The IUPAC name of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide (CID 10840852) is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide?
The canonical SMILES for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide is [H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3I)c2c1.
What is the InChIKey of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide?
The InChIKey is XJQDTUMETVLTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32).
What are the key properties of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide?
2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide has a molecular weight of 573.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide is sourced from PubChem (CID 10840852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).