3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid

C16H13N3O2 — CID 4292674

IUPAC3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid
SMILESCc1[nH]c2ccccc2c1/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C16H13N3O2/c1-10-15(13-7-2-3-8-14(13)17-10)19-18-12-6-4-5-11(9-12)16(20)21/h2-9,17H,1H3,(H,20,21)/b19-18+
InChIKeyJVBIRLVMIFBNBF-VHEBQXMUSA-N
MW279.30 g/mol
LogP4.59
Rot. Bonds3

About 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid

3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid (PubChem CID 4292674) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid
PubChem CID4292674
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid
SMILESCc1[nH]c2ccccc2c1/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C16H13N3O2/c1-10-15(13-7-2-3-8-14(13)17-10)19-18-12-6-4-5-11(9-12)16(20)21/h2-9,17H,1H3,(H,20,21)/b19-18+
InChIKeyJVBIRLVMIFBNBF-VHEBQXMUSA-N
XLogP4.59
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid?
The IUPAC name of 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid (CID 4292674) is 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid is Cc1[nH]c2ccccc2c1/N=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid?
The InChIKey is JVBIRLVMIFBNBF-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10-15(13-7-2-3-8-14(13)17-10)19-18-12-6-4-5-11(9-12)16(20)21/h2-9,17H,1H3,(H,20,21)/b19-18+.
What are the key properties of 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid?
3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1H-indol-3-yl)diazenyl]benzoic acid is sourced from PubChem (CID 4292674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).