4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid

C28H27FN2O5S — CID 156878689

IUPAC4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
SMILESCCS(=O)(=O)N1CCCC(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H27FN2O5S/c1-2-37(35,36)30-16-4-5-20(17-30)27-25(18-8-10-19(11-9-18)28(33)34)26-23(6-3-7-24(26)32)31(27)22-14-12-21(29)13-15-22/h3,6-15,20,32H,2,4-5,16-17H2,1H3,(H,33,34)
InChIKeyYOBAMHGRTJWRTN-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.37
Rot. Bonds6

About 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid

4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid (PubChem CID 156878689) has the molecular formula C28H27FN2O5S and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
PubChem CID156878689
Molecular FormulaC28H27FN2O5S
Molecular Weight522.60 g/mol
Exact Mass522.16
IUPAC Name4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
SMILESCCS(=O)(=O)N1CCCC(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H27FN2O5S/c1-2-37(35,36)30-16-4-5-20(17-30)27-25(18-8-10-19(11-9-18)28(33)34)26-23(6-3-7-24(26)32)31(27)22-14-12-21(29)13-15-22/h3,6-15,20,32H,2,4-5,16-17H2,1H3,(H,33,34)
InChIKeyYOBAMHGRTJWRTN-UHFFFAOYSA-N
XLogP5.37
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879403
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide
CID 156879211
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-3-yl)indol-3-yl]benzoic acid
CID 156878760
4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid
CID 166559016
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156878493
2-(4-fluorophenyl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine
CID 95817962
1-(4-fluorophenyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(oxan-4-yl)indol-4-ol
CID 156878859

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid (CID 156878689) is 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid is CCS(=O)(=O)N1CCCC(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cccc3n2-c2ccc(F)cc2)C1.
What is the InChIKey of 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid?
The InChIKey is YOBAMHGRTJWRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5S/c1-2-37(35,36)30-16-4-5-20(17-30)27-25(18-8-10-19(11-9-18)28(33)34)26-23(6-3-7-24(26)32)31(27)22-14-12-21(29)13-15-22/h3,6-15,20,32H,2,4-5,16-17H2,1H3,(H,33,34).
What are the key properties of 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid?
4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid has a molecular weight of 522.60 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156878689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).