2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid

C27H24FNO4 — CID 156878666

IUPAC2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)c1
InChIInChI=1S/C27H24FNO4/c28-20-7-9-21(10-8-20)29-22-5-2-6-23(30)26(22)25(27(29)18-11-13-33-14-12-18)19-4-1-3-17(15-19)16-24(31)32/h1-10,15,18,30H,11-14,16H2,(H,31,32)
InChIKeyOEINCNUOZAVRDA-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.66
Rot. Bonds5

About 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid

2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid (PubChem CID 156878666) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid
PubChem CID156878666
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)c1
InChIInChI=1S/C27H24FNO4/c28-20-7-9-21(10-8-20)29-22-5-2-6-23(30)26(22)25(27(29)18-11-13-33-14-12-18)19-4-1-3-17(15-19)16-24(31)32/h1-10,15,18,30H,11-14,16H2,(H,31,32)
InChIKeyOEINCNUOZAVRDA-UHFFFAOYSA-N
XLogP5.66
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-Hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317871
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 73054742
3-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 73055020
4-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 73055021
5-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid
CID 73055022
4-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156877147
3-[4-Fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
CID 156877157
Synthesis of 4-(1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)-1H-indol-3-yl)benzoic acid (164)
CID 156877184
4-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid
CID 156877398
3-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156877481
6-[1-(4-Fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
CID 156877600
3-[5-(4-fluorophenyl)-1-(3-hydroxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 687945

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid (CID 156878666) is 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)c1.
What is the InChIKey of 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid?
The InChIKey is OEINCNUOZAVRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c28-20-7-9-21(10-8-20)29-22-5-2-6-23(30)26(22)25(27(29)18-11-13-33-14-12-18)19-4-1-3-17(15-19)16-24(31)32/h1-10,15,18,30H,11-14,16H2,(H,31,32).
What are the key properties of 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid?
2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid has a molecular weight of 445.49 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 156878666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).