2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid

C26H23N3O4 — CID 136647041

IUPAC2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2O)c1/N=N/c1c(O)n(C2CCCC2)c2ccccc12
InChIInChI=1S/C26H23N3O4/c30-22-15-6-4-10-17(22)18-12-7-13-20(26(32)33)23(18)27-28-24-19-11-3-5-14-21(19)29(25(24)31)16-8-1-2-9-16/h3-7,10-16,30-31H,1-2,8-9H2,(H,32,33)/b28-27+
InChIKeyHHRALPDRTAOREB-BYYHNAKLSA-N
MW441.49 g/mol
LogP6.95
Rot. Bonds5

About 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid

2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid (PubChem CID 136647041) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid
PubChem CID136647041
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2O)c1/N=N/c1c(O)n(C2CCCC2)c2ccccc12
InChIInChI=1S/C26H23N3O4/c30-22-15-6-4-10-17(22)18-12-7-13-20(26(32)33)23(18)27-28-24-19-11-3-5-14-21(19)29(25(24)31)16-8-1-2-9-16/h3-7,10-16,30-31H,1-2,8-9H2,(H,32,33)/b28-27+
InChIKeyHHRALPDRTAOREB-BYYHNAKLSA-N
XLogP6.95
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.95
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The IUPAC name of 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid (CID 136647041) is 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid.
What is the SMILES notation for 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The canonical SMILES for 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid is O=C(O)c1cccc(-c2ccccc2O)c1/N=N/c1c(O)n(C2CCCC2)c2ccccc12.
What is the InChIKey of 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
The InChIKey is HHRALPDRTAOREB-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H23N3O4/c30-22-15-6-4-10-17(22)18-12-7-13-20(26(32)33)23(18)27-28-24-19-11-3-5-14-21(19)29(25(24)31)16-8-1-2-9-16/h3-7,10-16,30-31H,1-2,8-9H2,(H,32,33)/b28-27+.
What are the key properties of 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid?
2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid has a molecular weight of 441.49 g/mol, XLogP of 6.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentyl-2-hydroxyindol-3-yl)diazenyl]-3-(2-hydroxyphenyl)benzoic acid is sourced from PubChem (CID 136647041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).