3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid

C17H11BrN4O5 — CID 3907830

IUPAC3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11BrN4O5/c18-9-4-5-12-11(7-9)13(14(23)20-12)21-22-16(25)15(24)19-10-3-1-2-8(6-10)17(26)27/h1-7,20,23H,(H,19,24)(H,26,27)/b22-21+
InChIKeyHBDUUDYVIXDDSX-QURGRASLSA-N
MW431.20 g/mol
LogP3.58
Rot. Bonds3

About 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid

3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid (PubChem CID 3907830) has the molecular formula C17H11BrN4O5 and a molecular weight of 431.20 g/mol. Its IUPAC name is 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
PubChem CID3907830
Molecular FormulaC17H11BrN4O5
Molecular Weight431.20 g/mol
Exact Mass429.99
IUPAC Name3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11BrN4O5/c18-9-4-5-12-11(7-9)13(14(23)20-12)21-22-16(25)15(24)19-10-3-1-2-8(6-10)17(26)27/h1-7,20,23H,(H,19,24)(H,26,27)/b22-21+
InChIKeyHBDUUDYVIXDDSX-QURGRASLSA-N
XLogP3.58
TPSA144.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.20
LogP ≤ 53.58
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'}

Analyze 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid (CID 3907830) is 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid is O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid?
The InChIKey is HBDUUDYVIXDDSX-QURGRASLSA-N. The full InChI is InChI=1S/C17H11BrN4O5/c18-9-4-5-12-11(7-9)13(14(23)20-12)21-22-16(25)15(24)19-10-3-1-2-8(6-10)17(26)27/h1-7,20,23H,(H,19,24)(H,26,27)/b22-21+.
What are the key properties of 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid?
3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid has a molecular weight of 431.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid is sourced from PubChem (CID 3907830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).