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

C27H23FN2O4 — CID 156879403

IUPAC4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
SMILESCC(=O)N1CCC(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C27H23FN2O4/c1-16(31)29-14-13-19(15-29)26-24(17-5-7-18(8-6-17)27(33)34)25-22(3-2-4-23(25)32)30(26)21-11-9-20(28)10-12-21/h2-12,19,32H,13-15H2,1H3,(H,33,34)
InChIKeyXPGWONWMLBVOCC-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.18
Rot. Bonds4

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

4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid (PubChem CID 156879403) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
PubChem CID156879403
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
SMILESCC(=O)N1CCC(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C27H23FN2O4/c1-16(31)29-14-13-19(15-29)26-24(17-5-7-18(8-6-17)27(33)34)25-22(3-2-4-23(25)32)30(26)21-11-9-20(28)10-12-21/h2-12,19,32H,13-15H2,1H3,(H,33,34)
InChIKeyXPGWONWMLBVOCC-UHFFFAOYSA-N
XLogP5.18
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878689
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
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate
CID 168755216
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
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
1-(4-fluorophenyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(oxan-4-yl)indol-4-ol
CID 156878859
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 166780301
4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid
CID 166559016

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid (CID 156879403) is 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid is CC(=O)N1CCC(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cccc3n2-c2ccc(F)cc2)C1.
What is the InChIKey of 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid?
The InChIKey is XPGWONWMLBVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-16(31)29-14-13-19(15-29)26-24(17-5-7-18(8-6-17)27(33)34)25-22(3-2-4-23(25)32)30(26)21-11-9-20(28)10-12-21/h2-12,19,32H,13-15H2,1H3,(H,33,34).
What are the key properties of 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid?
4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid has a molecular weight of 458.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156879403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).