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

C15H10BrN3O3 — CID 5049636

IUPAC4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C15H10BrN3O3/c16-9-3-6-12-11(7-9)13(14(20)17-12)19-18-10-4-1-8(2-5-10)15(21)22/h1-7,17,20H,(H,21,22)/b19-18+
InChIKeyRUFMFHAMRBSSDI-VHEBQXMUSA-N
MW360.17 g/mol
LogP4.75
Rot. Bonds3

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

4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid (PubChem CID 5049636) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
PubChem CID5049636
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C15H10BrN3O3/c16-9-3-6-12-11(7-9)13(14(20)17-12)19-18-10-4-1-8(2-5-10)15(21)22/h1-7,17,20H,(H,21,22)/b19-18+
InChIKeyRUFMFHAMRBSSDI-VHEBQXMUSA-N
XLogP4.75
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid?
The IUPAC name of 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid (CID 5049636) is 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid?
The InChIKey is RUFMFHAMRBSSDI-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H10BrN3O3/c16-9-3-6-12-11(7-9)13(14(20)17-12)19-18-10-4-1-8(2-5-10)15(21)22/h1-7,17,20H,(H,21,22)/b19-18+.
What are the key properties of 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid?
4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid has a molecular weight of 360.17 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid is sourced from PubChem (CID 5049636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).