1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone

C13H14FNO3 — CID 117098722

IUPAC1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone
SMILESCC(=O)c1cn(CC(O)CO)c2ccc(F)cc12
InChIInChI=1S/C13H14FNO3/c1-8(17)12-6-15(5-10(18)7-16)13-3-2-9(14)4-11(12)13/h2-4,6,10,16,18H,5,7H2,1H3
InChIKeyPKRUTZKCHWKEHX-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.34
Rot. Bonds4

About 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone

1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone (PubChem CID 117098722) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone
PubChem CID117098722
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone
SMILESCC(=O)c1cn(CC(O)CO)c2ccc(F)cc12
InChIInChI=1S/C13H14FNO3/c1-8(17)12-6-15(5-10(18)7-16)13-3-2-9(14)4-11(12)13/h2-4,6,10,16,18H,5,7H2,1H3
InChIKeyPKRUTZKCHWKEHX-UHFFFAOYSA-N
XLogP1.34
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,2-difluoroethyl)-5-fluoroindol-3-yl]ethanone
CID 118447216
1-[1-(2,3-dihydroxypropyl)-7-fluoroindol-3-yl]ethanone
CID 117098768
2-amino-1-(1-ethyl-5-fluoroindol-3-yl)-3-hydroxypropan-1-one
CID 162765578
1-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]ethanone
CID 117098731
1-(5-fluoro-1-methylsulfonylindol-3-yl)ethanone
CID 118447151
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
2-[1-(2,3-dihydroxypropyl)-6-fluoro-4-oxoquinolin-2-yl]acetic acid
CID 82251461
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone
CID 83947629
1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone
CID 84616703
3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol
CID 54766404
[1-[(2R)-2,3-dihydroxypropyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11681218

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone?
The IUPAC name of 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone (CID 117098722) is 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone is CC(=O)c1cn(CC(O)CO)c2ccc(F)cc12.
What is the InChIKey of 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone?
The InChIKey is PKRUTZKCHWKEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8(17)12-6-15(5-10(18)7-16)13-3-2-9(14)4-11(12)13/h2-4,6,10,16,18H,5,7H2,1H3.
What are the key properties of 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone?
1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone has a molecular weight of 251.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydroxypropyl)-5-fluoroindol-3-yl]ethanone is sourced from PubChem (CID 117098722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).