4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid

C27H27N3O4 — CID 135796772

IUPAC4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid
SMILESCc1ccccc1CCc1cccc(/N=N/c2c(O)n(CCCC(=O)O)c3ccccc23)c1O
InChIInChI=1S/C27H27N3O4/c1-18-8-2-3-9-19(18)15-16-20-10-6-12-22(26(20)33)28-29-25-21-11-4-5-13-23(21)30(27(25)34)17-7-14-24(31)32/h2-6,8-13,33-34H,7,14-17H2,1H3,(H,31,32)/b29-28+
InChIKeyUPUZLCBSOXRXAP-ZQHSETAFSA-N
MW457.53 g/mol
LogP6.43
Rot. Bonds9

About 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid

4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid (PubChem CID 135796772) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid
PubChem CID135796772
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid
SMILESCc1ccccc1CCc1cccc(/N=N/c2c(O)n(CCCC(=O)O)c3ccccc23)c1O
InChIInChI=1S/C27H27N3O4/c1-18-8-2-3-9-19(18)15-16-20-10-6-12-22(26(20)33)28-29-25-21-11-4-5-13-23(21)30(27(25)34)17-7-14-24(31)32/h2-6,8-13,33-34H,7,14-17H2,1H3,(H,31,32)/b29-28+
InChIKeyUPUZLCBSOXRXAP-ZQHSETAFSA-N
XLogP6.43
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.43
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

1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol
CID 136596075
4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid
CID 135796818
2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 135796773
1-butyl-3-[[3-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]quinoxalin-2-yl]diazenyl]indol-2-ol
CID 135687000
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-(2-ethoxyethyl)-2-hydroxyindol-3-yl]imino-2-methylbenzamide
CID 135426572
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
4-[[2-hydroxy-1-(2-methylpropyl)indol-3-yl]diazenyl]benzoic acid
CID 135692431
2-[3-[(2-anilinoacetyl)diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 1255359
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid
CID 20700269

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid (CID 135796772) is 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid is Cc1ccccc1CCc1cccc(/N=N/c2c(O)n(CCCC(=O)O)c3ccccc23)c1O.
What is the InChIKey of 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid?
The InChIKey is UPUZLCBSOXRXAP-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18-8-2-3-9-19(18)15-16-20-10-6-12-22(26(20)33)28-29-25-21-11-4-5-13-23(21)30(27(25)34)17-7-14-24(31)32/h2-6,8-13,33-34H,7,14-17H2,1H3,(H,31,32)/b29-28+.
What are the key properties of 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid?
4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid has a molecular weight of 457.53 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 135796772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).