3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid

C18H18N4O5S — CID 135924024

IUPAC3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid
SMILESCC(C)NS(=O)(=O)c1ccc2[nH]c(O)c(/N=N/c3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C18H18N4O5S/c1-10(2)22-28(26,27)13-6-7-15-14(9-13)16(17(23)19-15)21-20-12-5-3-4-11(8-12)18(24)25/h3-10,19,22-23H,1-2H3,(H,24,25)/b21-20+
InChIKeyGRBXHXZJINVWBU-QZQOTICOSA-N
MW402.43 g/mol
LogP3.67
Rot. Bonds6

About 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid

3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid (PubChem CID 135924024) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid
PubChem CID135924024
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid
SMILESCC(C)NS(=O)(=O)c1ccc2[nH]c(O)c(/N=N/c3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C18H18N4O5S/c1-10(2)22-28(26,27)13-6-7-15-14(9-13)16(17(23)19-15)21-20-12-5-3-4-11(8-12)18(24)25/h3-10,19,22-23H,1-2H3,(H,24,25)/b21-20+
InChIKeyGRBXHXZJINVWBU-QZQOTICOSA-N
XLogP3.67
TPSA144.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid (CID 135924024) is 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid is CC(C)NS(=O)(=O)c1ccc2[nH]c(O)c(/N=N/c3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid?
The InChIKey is GRBXHXZJINVWBU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-10(2)22-28(26,27)13-6-7-15-14(9-13)16(17(23)19-15)21-20-12-5-3-4-11(8-12)18(24)25/h3-10,19,22-23H,1-2H3,(H,24,25)/b21-20+.
What are the key properties of 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid?
3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid has a molecular weight of 402.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135924024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).