6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid

C28H23FN2O4 — CID 156878292

IUPAC6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)cc2[nH]ccc12
InChIInChI=1S/C28H23FN2O4/c29-18-4-6-19(7-5-18)31-23-2-1-3-24(32)26(23)25(27(31)16-9-12-35-13-10-16)17-14-21(28(33)34)20-8-11-30-22(20)15-17/h1-8,11,14-16,30,32H,9-10,12-13H2,(H,33,34)
InChIKeyKACNNNMADBRUPJ-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.22
Rot. Bonds4

About 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid

6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid (PubChem CID 156878292) has the molecular formula C28H23FN2O4 and a molecular weight of 470.50 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid
PubChem CID156878292
Molecular FormulaC28H23FN2O4
Molecular Weight470.50 g/mol
Exact Mass470.16
IUPAC Name6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)cc2[nH]ccc12
InChIInChI=1S/C28H23FN2O4/c29-18-4-6-19(7-5-18)31-23-2-1-3-24(32)26(23)25(27(31)16-9-12-35-13-10-16)17-14-21(28(33)34)20-8-11-30-22(20)15-17/h1-8,11,14-16,30,32H,9-10,12-13H2,(H,33,34)
InChIKeyKACNNNMADBRUPJ-UHFFFAOYSA-N
XLogP6.22
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid?
The IUPAC name of 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid (CID 156878292) is 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid?
The canonical SMILES for 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid is O=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)cc2[nH]ccc12.
What is the InChIKey of 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid?
The InChIKey is KACNNNMADBRUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O4/c29-18-4-6-19(7-5-18)31-23-2-1-3-24(32)26(23)25(27(31)16-9-12-35-13-10-16)17-14-21(28(33)34)20-8-11-30-22(20)15-17/h1-8,11,14-16,30,32H,9-10,12-13H2,(H,33,34).
What are the key properties of 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid?
6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid has a molecular weight of 470.50 g/mol, XLogP of 6.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 156878292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).