2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid

C30H25N3O4 — CID 136651662

IUPAC2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
SMILESCc1ccc2c(/N=N/c3c(C(=O)O)cccc3-c3ccccc3O)c(O)n(-c3ccc(C)c(C)c3)c2c1
InChIInChI=1S/C30H25N3O4/c1-17-11-14-23-25(15-17)33(20-13-12-18(2)19(3)16-20)29(35)28(23)32-31-27-22(8-6-9-24(27)30(36)37)21-7-4-5-10-26(21)34/h4-16,34-35H,1-3H3,(H,36,37)/b32-31+
InChIKeyAWWANLMIWIDSTK-QNEJGDQOSA-N
MW491.55 g/mol
LogP7.75
Rot. Bonds5

About 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid

2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid (PubChem CID 136651662) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
PubChem CID136651662
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
SMILESCc1ccc2c(/N=N/c3c(C(=O)O)cccc3-c3ccccc3O)c(O)n(-c3ccc(C)c(C)c3)c2c1
InChIInChI=1S/C30H25N3O4/c1-17-11-14-23-25(15-17)33(20-13-12-18(2)19(3)16-20)29(35)28(23)32-31-27-22(8-6-9-24(27)30(36)37)21-7-4-5-10-26(21)34/h4-16,34-35H,1-3H3,(H,36,37)/b32-31+
InChIKeyAWWANLMIWIDSTK-QNEJGDQOSA-N
XLogP7.75
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 57.75
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-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
CID 136500219
2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid
CID 136647041
3-hydroxy-2-[(2-hydroxyphenyl)diazenyl]benzoic acid
CID 136641813
4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid
CID 135912303
2-[9-(4-methylphenyl)carbazol-2-yl]phenol
CID 118682159
3-[9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]-2-methylcarbazol-3-yl]-2-methyl-9-[3-methyl-4-[2-methyl-4-(2-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 23397785
2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione
CID 135676051
3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid
CID 152773438
4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
CID 136595957
4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid
CID 135424708
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115542830

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The IUPAC name of 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid (CID 136651662) is 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid.
What is the SMILES notation for 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The canonical SMILES for 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid is Cc1ccc2c(/N=N/c3c(C(=O)O)cccc3-c3ccccc3O)c(O)n(-c3ccc(C)c(C)c3)c2c1.
What is the InChIKey of 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The InChIKey is AWWANLMIWIDSTK-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-17-11-14-23-25(15-17)33(20-13-12-18(2)19(3)16-20)29(35)28(23)32-31-27-22(8-6-9-24(27)30(36)37)21-7-4-5-10-26(21)34/h4-16,34-35H,1-3H3,(H,36,37)/b32-31+.
What are the key properties of 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid has a molecular weight of 491.55 g/mol, XLogP of 7.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid is sourced from PubChem (CID 136651662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).