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

C17H12IN3O5 — CID 135530541

IUPAC4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)/N=N/c1c(O)[nH]c2ccc(I)cc12
InChIInChI=1S/C17H12IN3O5/c18-10-3-6-13-12(7-10)15(16(23)19-13)21-20-14(22)8-26-11-4-1-9(2-5-11)17(24)25/h1-7,19,23H,8H2,(H,24,25)/b21-20+
InChIKeyOJLGNERPBNHNCA-QZQOTICOSA-N
MW465.20 g/mol
LogP3.87
Rot. Bonds5

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

4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid (PubChem CID 135530541) has the molecular formula C17H12IN3O5 and a molecular weight of 465.20 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid
PubChem CID135530541
Molecular FormulaC17H12IN3O5
Molecular Weight465.20 g/mol
Exact Mass464.98
IUPAC Name4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)/N=N/c1c(O)[nH]c2ccc(I)cc12
InChIInChI=1S/C17H12IN3O5/c18-10-3-6-13-12(7-10)15(16(23)19-13)21-20-14(22)8-26-11-4-1-9(2-5-11)17(24)25/h1-7,19,23H,8H2,(H,24,25)/b21-20+
InChIKeyOJLGNERPBNHNCA-QZQOTICOSA-N
XLogP3.87
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.20
LogP ≤ 53.87
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

Analyze 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]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 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid (CID 135530541) is 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid is O=C(COc1ccc(C(=O)O)cc1)/N=N/c1c(O)[nH]c2ccc(I)cc12.
What is the InChIKey of 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid?
The InChIKey is OJLGNERPBNHNCA-QZQOTICOSA-N. The full InChI is InChI=1S/C17H12IN3O5/c18-10-3-6-13-12(7-10)15(16(23)19-13)21-20-14(22)8-26-11-4-1-9(2-5-11)17(24)25/h1-7,19,23H,8H2,(H,24,25)/b21-20+.
What are the key properties of 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid?
4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid has a molecular weight of 465.20 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-5-iodo-1H-indol-3-yl)diazenyl]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 135530541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).