1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid

C18H16FNO3 — CID 117175781

IUPAC1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid
SMILESCCn1cc(COc2ccc(F)cc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H16FNO3/c1-2-20-10-13(11-23-15-6-4-14(19)5-7-15)16-9-12(18(21)22)3-8-17(16)20/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyZLHJSMIIDHAYDD-UHFFFAOYSA-N
MW313.33 g/mol
LogP4.08
Rot. Bonds5

About 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid

1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid (PubChem CID 117175781) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid
PubChem CID117175781
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid
SMILESCCn1cc(COc2ccc(F)cc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H16FNO3/c1-2-20-10-13(11-23-15-6-4-14(19)5-7-15)16-9-12(18(21)22)3-8-17(16)20/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyZLHJSMIIDHAYDD-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

Tiplasinin
CID 6450819
NM-2201
CID 91864534
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid?
The IUPAC name of 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid (CID 117175781) is 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid is CCn1cc(COc2ccc(F)cc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid?
The InChIKey is ZLHJSMIIDHAYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-2-20-10-13(11-23-15-6-4-14(19)5-7-15)16-9-12(18(21)22)3-8-17(16)20/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid?
1-ethyl-3-[(4-fluorophenoxy)methyl]indole-5-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-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 117175781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).