4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid

C26H25N3O4 — CID 135796818

IUPAC4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid
SMILESCc1cc(C)cc(-c2cccc(/N=N/c3c(O)n(CCCC(=O)O)c4ccccc34)c2O)c1
InChIInChI=1S/C26H25N3O4/c1-16-13-17(2)15-18(14-16)19-8-5-9-21(25(19)32)27-28-24-20-7-3-4-10-22(20)29(26(24)33)12-6-11-23(30)31/h3-5,7-10,13-15,32-33H,6,11-12H2,1-2H3,(H,30,31)/b28-27+
InChIKeyPUMVYUKWZCLWNS-BYYHNAKLSA-N
MW443.50 g/mol
LogP6.62
Rot. Bonds7

About 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid

4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid (PubChem CID 135796818) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid
PubChem CID135796818
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid
SMILESCc1cc(C)cc(-c2cccc(/N=N/c3c(O)n(CCCC(=O)O)c4ccccc34)c2O)c1
InChIInChI=1S/C26H25N3O4/c1-16-13-17(2)15-18(14-16)19-8-5-9-21(25(19)32)27-28-24-20-7-3-4-10-22(20)29(26(24)33)12-6-11-23(30)31/h3-5,7-10,13-15,32-33H,6,11-12H2,1-2H3,(H,30,31)/b28-27+
InChIKeyPUMVYUKWZCLWNS-BYYHNAKLSA-N
XLogP6.62
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.62
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

2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 135796773
4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid
CID 135796772
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
4-[2-(3-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82149999
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-(3,5-dimethylphenoxy)-N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]iminoacetamide
CID 135674746
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]benzoic acid
CID 3388118
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
1-butyl-3-[[3-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]quinoxalin-2-yl]diazenyl]indol-2-ol
CID 135687000

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid (CID 135796818) is 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid is Cc1cc(C)cc(-c2cccc(/N=N/c3c(O)n(CCCC(=O)O)c4ccccc34)c2O)c1.
What is the InChIKey of 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid?
The InChIKey is PUMVYUKWZCLWNS-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-13-17(2)15-18(14-16)19-8-5-9-21(25(19)32)27-28-24-20-7-3-4-10-22(20)29(26(24)33)12-6-11-23(30)31/h3-5,7-10,13-15,32-33H,6,11-12H2,1-2H3,(H,30,31)/b28-27+.
What are the key properties of 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid?
4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid has a molecular weight of 443.50 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid is sourced from PubChem (CID 135796818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).