2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid

C24H21N3O4 — CID 135796773

IUPAC2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
SMILESCc1cc(C)cc(-c2cccc(/N=N/c3c(O)n(CC(=O)O)c4ccccc34)c2O)c1
InChIInChI=1S/C24H21N3O4/c1-14-10-15(2)12-16(11-14)17-7-5-8-19(23(17)30)25-26-22-18-6-3-4-9-20(18)27(24(22)31)13-21(28)29/h3-12,30-31H,13H2,1-2H3,(H,28,29)/b26-25+
InChIKeyAGELGKYFTGJWCA-OCEACIFDSA-N
MW415.45 g/mol
LogP5.84
Rot. Bonds5

About 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid

2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid (PubChem CID 135796773) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
PubChem CID135796773
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
SMILESCc1cc(C)cc(-c2cccc(/N=N/c3c(O)n(CC(=O)O)c4ccccc34)c2O)c1
InChIInChI=1S/C24H21N3O4/c1-14-10-15(2)12-16(11-14)17-7-5-8-19(23(17)30)25-26-22-18-6-3-4-9-20(18)27(24(22)31)13-21(28)29/h3-12,30-31H,13H2,1-2H3,(H,28,29)/b26-25+
InChIKeyAGELGKYFTGJWCA-OCEACIFDSA-N
XLogP5.84
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid (CID 135796773) is 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid is Cc1cc(C)cc(-c2cccc(/N=N/c3c(O)n(CC(=O)O)c4ccccc34)c2O)c1.
What is the InChIKey of 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid?
The InChIKey is AGELGKYFTGJWCA-OCEACIFDSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-14-10-15(2)12-16(11-14)17-7-5-8-19(23(17)30)25-26-22-18-6-3-4-9-20(18)27(24(22)31)13-21(28)29/h3-12,30-31H,13H2,1-2H3,(H,28,29)/b26-25+.
What are the key properties of 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid?
2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid has a molecular weight of 415.45 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid is sourced from PubChem (CID 135796773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).