5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid

C21H15NO4 — CID 77108135

IUPAC5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12
InChIInChI=1S/C21H15NO4/c23-18-2-1-3-19(24)20(18)13-6-4-12(5-7-13)14-8-9-17-15(10-14)16(11-22-17)21(25)26/h1-11,22-24H,(H,25,26)
InChIKeyGQAXJYFQZNZNIM-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.61
Rot. Bonds3

About 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid

5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 77108135) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID77108135
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12
InChIInChI=1S/C21H15NO4/c23-18-2-1-3-19(24)20(18)13-6-4-12(5-7-13)14-8-9-17-15(10-14)16(11-22-17)21(25)26/h1-11,22-24H,(H,25,26)
InChIKeyGQAXJYFQZNZNIM-UHFFFAOYSA-N
XLogP4.61
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid (CID 77108135) is 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12.
What is the InChIKey of 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is GQAXJYFQZNZNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-18-2-1-3-19(24)20(18)13-6-4-12(5-7-13)14-8-9-17-15(10-14)16(11-22-17)21(25)26/h1-11,22-24H,(H,25,26).
What are the key properties of 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid?
5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 77108135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).