4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid

C17H12N4O5 — CID 3538856

IUPAC4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
SMILESO=C(/N=N/c1c(O)[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N4O5/c22-14-13(11-3-1-2-4-12(11)19-14)20-21-16(24)15(23)18-10-7-5-9(6-8-10)17(25)26/h1-8,19,22H,(H,18,23)(H,25,26)/b21-20+
InChIKeyXOAWVVYIYMQXCO-QZQOTICOSA-N
MW352.31 g/mol
LogP2.82
Rot. Bonds3

About 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid

4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid (PubChem CID 3538856) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
PubChem CID3538856
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Name4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
SMILESO=C(/N=N/c1c(O)[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N4O5/c22-14-13(11-3-1-2-4-12(11)19-14)20-21-16(24)15(23)18-10-7-5-9(6-8-10)17(25)26/h1-8,19,22H,(H,18,23)(H,25,26)/b21-20+
InChIKeyXOAWVVYIYMQXCO-QZQOTICOSA-N
XLogP2.82
TPSA144.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid (CID 3538856) is 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid is O=C(/N=N/c1c(O)[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid?
The InChIKey is XOAWVVYIYMQXCO-QZQOTICOSA-N. The full InChI is InChI=1S/C17H12N4O5/c22-14-13(11-3-1-2-4-12(11)19-14)20-21-16(24)15(23)18-10-7-5-9(6-8-10)17(25)26/h1-8,19,22H,(H,18,23)(H,25,26)/b21-20+.
What are the key properties of 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid?
4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid has a molecular weight of 352.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid is sourced from PubChem (CID 3538856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).