5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid

C17H13N3O4 — CID 3495525

IUPAC5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid
SMILESCc1[nH]c2ccccc2c1/N=N/c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H13N3O4/c1-9-15(13-4-2-3-5-14(13)18-9)20-19-12-7-10(16(21)22)6-11(8-12)17(23)24/h2-8,18H,1H3,(H,21,22)(H,23,24)/b20-19+
InChIKeyHYTLUKJIYJEYLQ-FMQUCBEESA-N
MW323.31 g/mol
LogP4.29
Rot. Bonds4

About 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid

5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 3495525) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID3495525
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid
SMILESCc1[nH]c2ccccc2c1/N=N/c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H13N3O4/c1-9-15(13-4-2-3-5-14(13)18-9)20-19-12-7-10(16(21)22)6-11(8-12)17(23)24/h2-8,18H,1H3,(H,21,22)(H,23,24)/b20-19+
InChIKeyHYTLUKJIYJEYLQ-FMQUCBEESA-N
XLogP4.29
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.29
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 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid (CID 3495525) is 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid is Cc1[nH]c2ccccc2c1/N=N/c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is HYTLUKJIYJEYLQ-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13N3O4/c1-9-15(13-4-2-3-5-14(13)18-9)20-19-12-7-10(16(21)22)6-11(8-12)17(23)24/h2-8,18H,1H3,(H,21,22)(H,23,24)/b20-19+.
What are the key properties of 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid?
5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1H-indol-3-yl)diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 3495525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).