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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Related Compounds

4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid
CID 135796818
4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid
CID 135796772
2-[3-[(2-anilinoacetyl)diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 1255359
3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135424907
4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid
CID 135424708
2-(2-hydroxy-3-phenyldiazenylindol-1-yl)-N-(4-methylphenyl)acetamide
CID 3101781
1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol
CID 136596075
2-(3,5-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726406
2-(3,5-dimethylphenoxy)-N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]iminoacetamide
CID 135674746
2-[2-hydroxy-3-(2-hydroxyethyldiazenyl)indol-1-yl]-N-(3-methylphenyl)acetamide
CID 2333388
4-[[2-hydroxy-1-(2-methylpropyl)indol-3-yl]diazenyl]benzoic acid
CID 135692431
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]benzoic acid
CID 3388118

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).