3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid

C12H12FNO2 — CID 84686515

IUPAC3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid
SMILESCC(F)c1cn(C)c2cccc(C(=O)O)c12
InChIInChI=1S/C12H12FNO2/c1-7(13)9-6-14(2)10-5-3-4-8(11(9)10)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyFBRBTHBKBAETCO-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.91
Rot. Bonds2

About 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid

3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid (PubChem CID 84686515) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid
PubChem CID84686515
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid
SMILESCC(F)c1cn(C)c2cccc(C(=O)O)c12
InChIInChI=1S/C12H12FNO2/c1-7(13)9-6-14(2)10-5-3-4-8(11(9)10)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyFBRBTHBKBAETCO-UHFFFAOYSA-N
XLogP2.91
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-fluoroethyl)-1-methylindol-4-ol
CID 84664633
1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid
CID 117171603
3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
CID 83945682
3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid
CID 84689054
3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
CID 117171543
1-(4-fluoro-1-methylindol-3-yl)ethanol
CID 117119627
3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575
1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid
CID 66772104
1-butan-2-yl-3-methylindole-4-carboxylic acid
CID 123148574
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
CID 117171568
1-(4-hydroxy-1-methylindol-3-yl)ethanone
CID 82655872
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid?
The IUPAC name of 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid (CID 84686515) is 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid.
What is the SMILES notation for 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid?
The canonical SMILES for 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid is CC(F)c1cn(C)c2cccc(C(=O)O)c12.
What is the InChIKey of 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid?
The InChIKey is FBRBTHBKBAETCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-7(13)9-6-14(2)10-5-3-4-8(11(9)10)12(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid?
3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid has a molecular weight of 221.23 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid is sourced from PubChem (CID 84686515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).