2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide

C21H21N7O4S — CID 135434988

IUPAC2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(C(=O)NCCCn4ccnc4)cc23)cc1
InChIInChI=1S/C21H21N7O4S/c22-33(31,32)16-5-3-15(4-6-16)26-27-19-17-12-14(2-7-18(17)25-21(19)30)20(29)24-8-1-10-28-11-9-23-13-28/h2-7,9,11-13,25,30H,1,8,10H2,(H,24,29)(H2,22,31,32)/b27-26+
InChIKeyIONNIVUSNDKSMT-CYYJNZCTSA-N
MW467.51 g/mol
LogP2.95
Rot. Bonds8

About 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide

2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide (PubChem CID 135434988) has the molecular formula C21H21N7O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide
PubChem CID135434988
Molecular FormulaC21H21N7O4S
Molecular Weight467.51 g/mol
Exact Mass467.14
IUPAC Name2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(C(=O)NCCCn4ccnc4)cc23)cc1
InChIInChI=1S/C21H21N7O4S/c22-33(31,32)16-5-3-15(4-6-16)26-27-19-17-12-14(2-7-18(17)25-21(19)30)20(29)24-8-1-10-28-11-9-23-13-28/h2-7,9,11-13,25,30H,1,8,10H2,(H,24,29)(H2,22,31,32)/b27-26+
InChIKeyIONNIVUSNDKSMT-CYYJNZCTSA-N
XLogP2.95
TPSA167.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide?
The IUPAC name of 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide (CID 135434988) is 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide?
The canonical SMILES for 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide is NS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(C(=O)NCCCn4ccnc4)cc23)cc1.
What is the InChIKey of 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide?
The InChIKey is IONNIVUSNDKSMT-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H21N7O4S/c22-33(31,32)16-5-3-15(4-6-16)26-27-19-17-12-14(2-7-18(17)25-21(19)30)20(29)24-8-1-10-28-11-9-23-13-28/h2-7,9,11-13,25,30H,1,8,10H2,(H,24,29)(H2,22,31,32)/b27-26+.
What are the key properties of 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide?
2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide has a molecular weight of 467.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(3-imidazol-1-ylpropyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 135434988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).