4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid

C21H20FNO3 — CID 42666942

IUPAC4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid
SMILESCC(C)=CCn1c(C(=O)O)cc2c(OCc3ccccc3F)cccc21
InChIInChI=1S/C21H20FNO3/c1-14(2)10-11-23-18-8-5-9-20(16(18)12-19(23)21(24)25)26-13-15-6-3-4-7-17(15)22/h3-10,12H,11,13H2,1-2H3,(H,24,25)
InChIKeyBATKVSIGMJJRPP-UHFFFAOYSA-N
MW353.39 g/mol
LogP5.02
Rot. Bonds6

About 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid

4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid (PubChem CID 42666942) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid
PubChem CID42666942
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid
SMILESCC(C)=CCn1c(C(=O)O)cc2c(OCc3ccccc3F)cccc21
InChIInChI=1S/C21H20FNO3/c1-14(2)10-11-23-18-8-5-9-20(16(18)12-19(23)21(24)25)26-13-15-6-3-4-7-17(15)22/h3-10,12H,11,13H2,1-2H3,(H,24,25)
InChIKeyBATKVSIGMJJRPP-UHFFFAOYSA-N
XLogP5.02
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide
CID 42804823
N-(4-fluorophenyl)-4-[(2-fluorophenyl)methoxy]-1-prop-2-enylindole-2-carboxamide
CID 42804636
4-[(2-fluorophenyl)methoxy]-N-(furan-2-ylmethyl)-1-prop-2-enylindole-2-carboxamide
CID 42804635
4-[(2-fluorophenyl)methoxy]-N-(4-methylphenyl)-1-propylindole-2-carboxamide
CID 42803999
N-cyclohexyl-4-[(2-fluorophenyl)methoxy]-1-propylindole-2-carboxamide
CID 42803998
2-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707038
4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 42803250
[2-[(2-fluorophenyl)methoxy]phenyl]boronic acid
CID 43327857
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
2-[8-[(2-fluorophenyl)methoxy]-2-oxoquinolin-1-yl]acetic acid
CID 82108370
2-[2-[(2,3-difluorophenyl)methoxy]phenyl]acetic acid
CID 80742274

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid?
The IUPAC name of 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid (CID 42666942) is 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid?
The canonical SMILES for 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid is CC(C)=CCn1c(C(=O)O)cc2c(OCc3ccccc3F)cccc21.
What is the InChIKey of 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid?
The InChIKey is BATKVSIGMJJRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-14(2)10-11-23-18-8-5-9-20(16(18)12-19(23)21(24)25)26-13-15-6-3-4-7-17(15)22/h3-10,12H,11,13H2,1-2H3,(H,24,25).
What are the key properties of 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid?
4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid has a molecular weight of 353.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid is sourced from PubChem (CID 42666942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).