3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid

C14H16FNO2 — CID 117196993

IUPAC3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid
SMILESCCn1c(CC(C)C(=O)O)cc2cccc(F)c21
InChIInChI=1S/C14H16FNO2/c1-3-16-11(7-9(2)14(17)18)8-10-5-4-6-12(15)13(10)16/h4-6,8-9H,3,7H2,1-2H3,(H,17,18)
InChIKeyWSIWWXKPTVZNQV-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.06
Rot. Bonds4

About 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid

3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid (PubChem CID 117196993) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid
PubChem CID117196993
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid
SMILESCCn1c(CC(C)C(=O)O)cc2cccc(F)c21
InChIInChI=1S/C14H16FNO2/c1-3-16-11(7-9(2)14(17)18)8-10-5-4-6-12(15)13(10)16/h4-6,8-9H,3,7H2,1-2H3,(H,17,18)
InChIKeyWSIWWXKPTVZNQV-UHFFFAOYSA-N
XLogP3.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-ethyl-7-methylindol-2-yl)-2-methylpropanoic acid
CID 117196710
1-ethyl-7-fluoro-2-(propan-2-yloxymethyl)indole
CID 117184270
3-(1-ethyl-6-fluoroindol-2-yl)-2-methylpropanoic acid
CID 117122874
3-(1,7-dimethylindol-2-yl)-2-methylpropanoic acid
CID 83859980
3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
CID 117196879
3-(1-ethyl-4-methoxyindol-2-yl)-2-methylpropanoic acid
CID 117120626
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
1-ethyl-2-(propan-2-yloxymethyl)indol-7-ol
CID 117184262
3-(5-fluoro-1-methylindol-2-yl)-2-methylpropanoic acid
CID 83859983
3-(8-fluoroquinolin-2-yl)-2-methylpropanoic acid
CID 82243060
3-(1-ethylindol-7-yl)-2-methylpropanoic acid
CID 115106604
1-[1-ethyl-7-(trifluoromethyl)indol-2-yl]-N-methylpropan-2-amine
CID 117196602

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid (CID 117196993) is 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid is CCn1c(CC(C)C(=O)O)cc2cccc(F)c21.
What is the InChIKey of 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid?
The InChIKey is WSIWWXKPTVZNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-3-16-11(7-9(2)14(17)18)8-10-5-4-6-12(15)13(10)16/h4-6,8-9H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid?
3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid has a molecular weight of 249.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117196993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).