2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid

C31H27N3O4 — CID 136500219

IUPAC2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
SMILESCc1ccc2c(c1)c(/N=N/c1c(C(=O)O)cccc1-c1ccccc1O)c(O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C31H27N3O4/c1-18(2)20-12-14-21(15-13-20)34-26-16-11-19(3)17-25(26)29(30(34)36)33-32-28-23(8-6-9-24(28)31(37)38)22-7-4-5-10-27(22)35/h4-18,35-36H,1-3H3,(H,37,38)/b33-32+
InChIKeyVLAQDDYMTPACFX-ULIFNZDWSA-N
MW505.57 g/mol
LogP8.25
Rot. Bonds6

About 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid

2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid (PubChem CID 136500219) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
PubChem CID136500219
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
SMILESCc1ccc2c(c1)c(/N=N/c1c(C(=O)O)cccc1-c1ccccc1O)c(O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C31H27N3O4/c1-18(2)20-12-14-21(15-13-20)34-26-16-11-19(3)17-25(26)29(30(34)36)33-32-28-23(8-6-9-24(28)31(37)38)22-7-4-5-10-27(22)35/h4-18,35-36H,1-3H3,(H,37,38)/b33-32+
InChIKeyVLAQDDYMTPACFX-ULIFNZDWSA-N
XLogP8.25
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 58.25
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-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
CID 136651662
2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid
CID 136647041
2-[4-[2-phenyl-1-(4-propan-2-ylphenyl)indol-4-yl]-1-(4-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 170672391
2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene
CID 174500943
9-(3-carbazol-9-ylphenyl)carbazole;9-(4-carbazol-9-ylphenyl)carbazole;3,6-dimethyl-9-phenylcarbazole;ethane;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159290394
2-(2-hydroxyphenyl)-6-methyl-5-phenyl-3-(4-propan-2-ylphenyl)pyrimidin-4-one
CID 135520479
[4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone
CID 156686552
3-methyl-9-[3-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 59399075
3,6-bis(3,6-dimethylcarbazol-9-yl)-9-[4-(2-phenylpropan-2-yl)phenyl]carbazole
CID 162480016
9-(4-propan-2-ylphenyl)-3-[3-[9-[9-(4-propan-2-ylphenyl)carbazol-3-yl]carbazol-3-yl]carbazol-9-yl]carbazole
CID 71232684
3,6-dimethyl-9-[6-methyl-9-(4-methylphenyl)carbazol-3-yl]carbazole
CID 59412024
2,6-dimethyl-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 126617950

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The IUPAC name of 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid (CID 136500219) is 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid.
What is the SMILES notation for 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The canonical SMILES for 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid is Cc1ccc2c(c1)c(/N=N/c1c(C(=O)O)cccc1-c1ccccc1O)c(O)n2-c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The InChIKey is VLAQDDYMTPACFX-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-18(2)20-12-14-21(15-13-20)34-26-16-11-19(3)17-25(26)29(30(34)36)33-32-28-23(8-6-9-24(28)31(37)38)22-7-4-5-10-27(22)35/h4-18,35-36H,1-3H3,(H,37,38)/b33-32+.
What are the key properties of 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid has a molecular weight of 505.57 g/mol, XLogP of 8.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-methyl-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid is sourced from PubChem (CID 136500219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).