3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid

C17H14FNO3 — CID 117175303

IUPAC3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc(COc2cccc(F)c2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H14FNO3/c1-19-9-12(10-22-14-4-2-3-13(18)8-14)15-7-11(17(20)21)5-6-16(15)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyPBPJVGFHPMWONW-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.59
Rot. Bonds4

About 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid

3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid (PubChem CID 117175303) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid
PubChem CID117175303
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc(COc2cccc(F)c2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H14FNO3/c1-19-9-12(10-22-14-4-2-3-13(18)8-14)15-7-11(17(20)21)5-6-16(15)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyPBPJVGFHPMWONW-UHFFFAOYSA-N
XLogP3.59
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tiplasinin
CID 6450819
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
5-Benzyloxyindole-3-acetic acid
CID 96340
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
Glucosylceramide synthase-IN-1
CID 155595464
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
1-{1-[2-(Hydroxymethyl)phenyl]-7-Phenoxyindolizin-3-Yl}ethanone
CID 70680608
3-(furan-3-yl)-1-methyl-1H-indole
CID 44410800

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid (CID 117175303) is 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid is Cn1cc(COc2cccc(F)c2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is PBPJVGFHPMWONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-19-9-12(10-22-14-4-2-3-13(18)8-14)15-7-11(17(20)21)5-6-16(15)19/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid?
3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 117175303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).