2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid

C12H11BrFNO3 — CID 144912500

IUPAC2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
SMILESCC(O)c1cn(CC(=O)O)c2cc(Br)c(F)cc12
InChIInChI=1S/C12H11BrFNO3/c1-6(16)8-4-15(5-12(17)18)11-3-9(13)10(14)2-7(8)11/h2-4,6,16H,5H2,1H3,(H,17,18)
InChIKeyLEJMMJPOMUJQLF-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.68
Rot. Bonds3

About 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid

2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid (PubChem CID 144912500) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
PubChem CID144912500
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
SMILESCC(O)c1cn(CC(=O)O)c2cc(Br)c(F)cc12
InChIInChI=1S/C12H11BrFNO3/c1-6(16)8-4-15(5-12(17)18)11-3-9(13)10(14)2-7(8)11/h2-4,6,16H,5H2,1H3,(H,17,18)
InChIKeyLEJMMJPOMUJQLF-UHFFFAOYSA-N
XLogP2.68
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone
CID 168956972
2-[6-bromo-5-fluoro-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910623
2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid
CID 155428882
(S)-N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911636
3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid
CID 166169074
3-(1-hydroxyethyl)-1-propylindole-5-carboxylic acid
CID 83945010
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine
CID 163614291
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
(1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine
CID 169304681

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid (CID 144912500) is 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid is CC(O)c1cn(CC(=O)O)c2cc(Br)c(F)cc12.
What is the InChIKey of 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid?
The InChIKey is LEJMMJPOMUJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c1-6(16)8-4-15(5-12(17)18)11-3-9(13)10(14)2-7(8)11/h2-4,6,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid?
2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid has a molecular weight of 316.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 144912500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).