4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid

C24H20FNO5S — CID 166559016

IUPAC4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid
SMILESCC(C)c1c(S(=O)(=O)c2ccc(C(=O)O)cc2)c2c(O)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H20FNO5S/c1-14(2)22-23(32(30,31)18-12-6-15(7-13-18)24(28)29)21-19(4-3-5-20(21)27)26(22)17-10-8-16(25)9-11-17/h3-14,27H,1-2H3,(H,28,29)
InChIKeyZQZLLSSRNNOGAX-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.13
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid

4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid (PubChem CID 166559016) has the molecular formula C24H20FNO5S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid
PubChem CID166559016
Molecular FormulaC24H20FNO5S
Molecular Weight453.49 g/mol
Exact Mass453.10
IUPAC Name4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid
SMILESCC(C)c1c(S(=O)(=O)c2ccc(C(=O)O)cc2)c2c(O)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H20FNO5S/c1-14(2)22-23(32(30,31)18-12-6-15(7-13-18)24(28)29)21-19(4-3-5-20(21)27)26(22)17-10-8-16(25)9-11-17/h3-14,27H,1-2H3,(H,28,29)
InChIKeyZQZLLSSRNNOGAX-UHFFFAOYSA-N
XLogP5.13
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid (CID 166559016) is 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid is CC(C)c1c(S(=O)(=O)c2ccc(C(=O)O)cc2)c2c(O)cccc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid?
The InChIKey is ZQZLLSSRNNOGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5S/c1-14(2)22-23(32(30,31)18-12-6-15(7-13-18)24(28)29)21-19(4-3-5-20(21)27)26(22)17-10-8-16(25)9-11-17/h3-14,27H,1-2H3,(H,28,29).
What are the key properties of 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid?
4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid has a molecular weight of 453.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid is sourced from PubChem (CID 166559016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).