2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid

C21H15N3O2 — CID 91743251

IUPAC2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/C1=C(c2ccccc2)N=C2C=CC=CC21
InChIInChI=1S/C21H15N3O2/c25-21(26)16-11-5-7-13-18(16)23-24-20-15-10-4-6-12-17(15)22-19(20)14-8-2-1-3-9-14/h1-13,15H,(H,25,26)/b24-23+
InChIKeyUMKOFMRNPOSGGP-WCWDXBQESA-N
MW341.37 g/mol
LogP5.03
Rot. Bonds4

About 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid

2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid (PubChem CID 91743251) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid
PubChem CID91743251
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/C1=C(c2ccccc2)N=C2C=CC=CC21
InChIInChI=1S/C21H15N3O2/c25-21(26)16-11-5-7-13-18(16)23-24-20-15-10-4-6-12-17(15)22-19(20)14-8-2-1-3-9-14/h1-13,15H,(H,25,26)/b24-23+
InChIKeyUMKOFMRNPOSGGP-WCWDXBQESA-N
XLogP5.03
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.03
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 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid (CID 91743251) is 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid is O=C(O)c1ccccc1/N=N/C1=C(c2ccccc2)N=C2C=CC=CC21.
What is the InChIKey of 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid?
The InChIKey is UMKOFMRNPOSGGP-WCWDXBQESA-N. The full InChI is InChI=1S/C21H15N3O2/c25-21(26)16-11-5-7-13-18(16)23-24-20-15-10-4-6-12-17(15)22-19(20)14-8-2-1-3-9-14/h1-13,15H,(H,25,26)/b24-23+.
What are the key properties of 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid?
2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid has a molecular weight of 341.37 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-3aH-indol-3-yl)diazenyl]benzoic acid is sourced from PubChem (CID 91743251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).