4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid

C27H23F2NO4 — CID 156879188

IUPAC4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
SMILESCCC1(c2c(-c3ccc(C(=O)O)cc3)c3c(O)c(F)ccc3n2-c2ccc(F)c(C)c2)COC1
InChIInChI=1S/C27H23F2NO4/c1-3-27(13-34-14-27)25-22(16-4-6-17(7-5-16)26(32)33)23-21(11-10-20(29)24(23)31)30(25)18-8-9-19(28)15(2)12-18/h4-12,31H,3,13-14H2,1-2H3,(H,32,33)
InChIKeyBXEAFOVGMVRQIE-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.97
Rot. Bonds5

About 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid

4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid (PubChem CID 156879188) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
PubChem CID156879188
Molecular FormulaC27H23F2NO4
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
SMILESCCC1(c2c(-c3ccc(C(=O)O)cc3)c3c(O)c(F)ccc3n2-c2ccc(F)c(C)c2)COC1
InChIInChI=1S/C27H23F2NO4/c1-3-27(13-34-14-27)25-22(16-4-6-17(7-5-16)26(32)33)23-21(11-10-20(29)24(23)31)30(25)18-8-9-19(28)15(2)12-18/h4-12,31H,3,13-14H2,1-2H3,(H,32,33)
InChIKeyBXEAFOVGMVRQIE-UHFFFAOYSA-N
XLogP5.97
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
CID 156878644
4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156878493
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-3-yl)indol-3-yl]benzoic acid
CID 156878760
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878877
4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755136
5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
CID 166778898
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid (CID 156879188) is 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid is CCC1(c2c(-c3ccc(C(=O)O)cc3)c3c(O)c(F)ccc3n2-c2ccc(F)c(C)c2)COC1.
What is the InChIKey of 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid?
The InChIKey is BXEAFOVGMVRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4/c1-3-27(13-34-14-27)25-22(16-4-6-17(7-5-16)26(32)33)23-21(11-10-20(29)24(23)31)30(25)18-8-9-19(28)15(2)12-18/h4-12,31H,3,13-14H2,1-2H3,(H,32,33).
What are the key properties of 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid?
4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid has a molecular weight of 463.48 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156879188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).