3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid

C23H20N4O5S — CID 135924011

IUPAC3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid
SMILESCc1ccc(CNS(=O)(=O)c2ccc3[nH]c(O)c(/N=N/c4cccc(C(=O)O)c4)c3c2)cc1
InChIInChI=1S/C23H20N4O5S/c1-14-5-7-15(8-6-14)13-24-33(31,32)18-9-10-20-19(12-18)21(22(28)25-20)27-26-17-4-2-3-16(11-17)23(29)30/h2-12,24-25,28H,13H2,1H3,(H,29,30)/b27-26+
InChIKeyQAQJTJPEAWPESV-CYYJNZCTSA-N
MW464.50 g/mol
LogP4.77
Rot. Bonds7

About 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid

3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid (PubChem CID 135924011) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid
PubChem CID135924011
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid
SMILESCc1ccc(CNS(=O)(=O)c2ccc3[nH]c(O)c(/N=N/c4cccc(C(=O)O)c4)c3c2)cc1
InChIInChI=1S/C23H20N4O5S/c1-14-5-7-15(8-6-14)13-24-33(31,32)18-9-10-20-19(12-18)21(22(28)25-20)27-26-17-4-2-3-16(11-17)23(29)30/h2-12,24-25,28H,13H2,1H3,(H,29,30)/b27-26+
InChIKeyQAQJTJPEAWPESV-CYYJNZCTSA-N
XLogP4.77
TPSA144.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Oxindole-Based Inhibitor 57
CID 135404113
Oxindole-Based Inhibitor 29
CID 135409809
Oxindole-Based Inhibitor 26
CID 135434967
Oxindole-Based Inhibitor 28
CID 135434969
Oxindole-Based Inhibitor 50
CID 135434984
Oxindole-Based Inhibitor 56
CID 135434986
Oxindole-Based Inhibitor 62
CID 135434990
Oxindole-Based Inhibitor 65
CID 135434993
(E)-4-(2-(6-Isopropyl-2-oxoindolin-3-ylidene)hydrazinyl)benzenesulfonamide
CID 135434994
(Z)-3-(2-(5-(N-(4-Fluorobenzyl)sulfamoyl)-2-oxoindolin-3-ylidene)hydrazinyl)benzoic Acid
CID 135924028
Oxindole-Based Inhibitor 40
CID 135423008
Oxindole-Based Inhibitor 67
CID 135434995

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid (CID 135924011) is 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid is Cc1ccc(CNS(=O)(=O)c2ccc3[nH]c(O)c(/N=N/c4cccc(C(=O)O)c4)c3c2)cc1.
What is the InChIKey of 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid?
The InChIKey is QAQJTJPEAWPESV-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-14-5-7-15(8-6-14)13-24-33(31,32)18-9-10-20-19(12-18)21(22(28)25-20)27-26-17-4-2-3-16(11-17)23(29)30/h2-12,24-25,28H,13H2,1H3,(H,29,30)/b27-26+.
What are the key properties of 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid?
3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid has a molecular weight of 464.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-5-[(4-methylphenyl)methylsulfamoyl]-1H-indol-3-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135924011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).