1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid

C18H16FNO3 — CID 117174116

IUPAC1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid
SMILESCCn1c(COc2ccc(F)cc2)cc2c(C(=O)O)cccc21
InChIInChI=1S/C18H16FNO3/c1-2-20-13(11-23-14-8-6-12(19)7-9-14)10-16-15(18(21)22)4-3-5-17(16)20/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyVMHUHWZTINFMCA-UHFFFAOYSA-N
MW313.33 g/mol
LogP4.08
Rot. Bonds5

About 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid

1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid (PubChem CID 117174116) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid
PubChem CID117174116
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid
SMILESCCn1c(COc2ccc(F)cc2)cc2c(C(=O)O)cccc21
InChIInChI=1S/C18H16FNO3/c1-2-20-13(11-23-14-8-6-12(19)7-9-14)10-16-15(18(21)22)4-3-5-17(16)20/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyVMHUHWZTINFMCA-UHFFFAOYSA-N
XLogP4.08
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-4-fluoro-2-(phenoxymethyl)indole
CID 117173811
1-ethyl-2-[(4-methoxyphenoxy)methyl]indol-4-ol
CID 117173947
1-ethyl-2-(pyrrolidin-1-ylmethyl)indole-4-carboxylic acid
CID 117174090
1-ethyl-5-fluoro-2-[(4-fluorophenoxy)methyl]indole
CID 117177295
1-ethyl-5-fluoro-2-(phenoxymethyl)indole
CID 117177203
1-ethyl-5-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 117217340
2-[(2-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117173539
1-ethyl-5-fluoro-2-[(3-fluorophenoxy)methyl]indole
CID 117177258
1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
CID 117180897
[1-ethyl-2-[(4-fluorophenoxy)methyl]indol-5-yl]methanamine
CID 117177052
[1-ethyl-2-[(4-fluorophenoxy)methyl]indol-6-yl]methanamine
CID 117180500
3-[(4-fluorophenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181176

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid?
The IUPAC name of 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid (CID 117174116) is 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid is CCn1c(COc2ccc(F)cc2)cc2c(C(=O)O)cccc21.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid?
The InChIKey is VMHUHWZTINFMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-2-20-13(11-23-14-8-6-12(19)7-9-14)10-16-15(18(21)22)4-3-5-17(16)20/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid?
1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenoxy)methyl]indole-4-carboxylic acid is sourced from PubChem (CID 117174116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).