3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol

C23H17BrF3N3O2 — CID 135886415

IUPAC3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol
SMILESCc1cc(C)cc(-n2c(O)c(/N=N/c3cccc(Br)c3O)c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C23H17BrF3N3O2/c1-12-8-13(2)10-15(9-12)30-19-11-14(23(25,26)27)6-7-16(19)20(22(30)32)29-28-18-5-3-4-17(24)21(18)31/h3-11,31-32H,1-2H3/b29-28+
InChIKeyLQTRYPLLRSMTTD-ZQHSETAFSA-N
MW504.31 g/mol
LogP7.86
Rot. Bonds3

About 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol

3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol (PubChem CID 135886415) has the molecular formula C23H17BrF3N3O2 and a molecular weight of 504.31 g/mol. Its IUPAC name is 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol.

Molecular Properties

Compound Name3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol
PubChem CID135886415
Molecular FormulaC23H17BrF3N3O2
Molecular Weight504.31 g/mol
Exact Mass503.05
IUPAC Name3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol
SMILESCc1cc(C)cc(-n2c(O)c(/N=N/c3cccc(Br)c3O)c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C23H17BrF3N3O2/c1-12-8-13(2)10-15(9-12)30-19-11-14(23(25,26)27)6-7-16(19)20(22(30)32)29-28-18-5-3-4-17(24)21(18)31/h3-11,31-32H,1-2H3/b29-28+
InChIKeyLQTRYPLLRSMTTD-ZQHSETAFSA-N
XLogP7.86
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.31
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
CID 136595948
1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]butan-2-one
CID 147771877
N-[(E)-1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxypropanamide
CID 136503925
3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid
CID 135508156
N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide
CID 136503921
2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 135796773
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
3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135438399
2-methyl-4-[[2-methyl-4-[[2-methyl-4-[[2-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenol
CID 137150175
5-(2,6-dimethylphenyl)-3-hydroxy-8-(trifluoromethyl)phenanthridin-6-one
CID 102292035
2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
CID 136651662

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol?
The IUPAC name of 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol (CID 135886415) is 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol.
What is the SMILES notation for 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol?
The canonical SMILES for 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol is Cc1cc(C)cc(-n2c(O)c(/N=N/c3cccc(Br)c3O)c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol?
The InChIKey is LQTRYPLLRSMTTD-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H17BrF3N3O2/c1-12-8-13(2)10-15(9-12)30-19-11-14(23(25,26)27)6-7-16(19)20(22(30)32)29-28-18-5-3-4-17(24)21(18)31/h3-11,31-32H,1-2H3/b29-28+.
What are the key properties of 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol?
3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol has a molecular weight of 504.31 g/mol, XLogP of 7.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol is sourced from PubChem (CID 135886415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).