4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid

C23H18FN3O2 — CID 91898178

IUPAC4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/Cc2cn(Cc3ccccc3F)c3ccccc23)cc1
InChIInChI=1S/C23H18FN3O2/c24-21-7-3-1-5-17(21)14-27-15-18(20-6-2-4-8-22(20)27)13-25-26-19-11-9-16(10-12-19)23(28)29/h1-12,15H,13-14H2,(H,28,29)/b26-25+
InChIKeyIRSJMNAHQWLHDH-OCEACIFDSA-N
MW387.41 g/mol
LogP5.81
Rot. Bonds6

About 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid

4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid (PubChem CID 91898178) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid
PubChem CID91898178
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Name4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/Cc2cn(Cc3ccccc3F)c3ccccc23)cc1
InChIInChI=1S/C23H18FN3O2/c24-21-7-3-1-5-17(21)14-27-15-18(20-6-2-4-8-22(20)27)13-25-26-19-11-9-16(10-12-19)23(28)29/h1-12,15H,13-14H2,(H,28,29)/b26-25+
InChIKeyIRSJMNAHQWLHDH-OCEACIFDSA-N
XLogP5.81
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.81
H-Bond Donors ≤ 51
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-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid?
The IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid (CID 91898178) is 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid?
The canonical SMILES for 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid is O=C(O)c1ccc(/N=N/Cc2cn(Cc3ccccc3F)c3ccccc23)cc1.
What is the InChIKey of 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid?
The InChIKey is IRSJMNAHQWLHDH-OCEACIFDSA-N. The full InChI is InChI=1S/C23H18FN3O2/c24-21-7-3-1-5-17(21)14-27-15-18(20-6-2-4-8-22(20)27)13-25-26-19-11-9-16(10-12-19)23(28)29/h1-12,15H,13-14H2,(H,28,29)/b26-25+.
What are the key properties of 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid?
4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid has a molecular weight of 387.41 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyldiazenyl]benzoic acid is sourced from PubChem (CID 91898178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).