2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid

C20H20FNO3 — CID 158658145

IUPAC2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid
SMILESCCC(F)(Oc1cccc2c1cc(C)n2Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20FNO3/c1-3-20(21,19(23)24)25-18-11-7-10-17-16(18)12-14(2)22(17)13-15-8-5-4-6-9-15/h4-12H,3,13H2,1-2H3,(H,23,24)
InChIKeyICKIFNUJLGMIKM-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.54
Rot. Bonds6

About 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid

2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid (PubChem CID 158658145) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid.

Molecular Properties

Compound Name2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid
PubChem CID158658145
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid
SMILESCCC(F)(Oc1cccc2c1cc(C)n2Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20FNO3/c1-3-20(21,19(23)24)25-18-11-7-10-17-16(18)12-14(2)22(17)13-15-8-5-4-6-9-15/h4-12H,3,13H2,1-2H3,(H,23,24)
InChIKeyICKIFNUJLGMIKM-UHFFFAOYSA-N
XLogP4.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-2-(1-benzyl-2-methylindol-4-yl)oxypropanoate
CID 10573011
1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole
CID 58896000
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
CID 59170301
dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate
CID 71193811
2-(4-methoxy-2-methylindol-1-yl)acetic acid
CID 18735254
1-benzyl-4-methoxy-2-propylindole
CID 16741747
2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid
CID 68910046
1-ethyl-2-methyl-4-phenylmethoxyindole
CID 143459562
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate
CID 143459590
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate
CID 118159933

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid?
The IUPAC name of 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid (CID 158658145) is 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid.
What is the SMILES notation for 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid?
The canonical SMILES for 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid is CCC(F)(Oc1cccc2c1cc(C)n2Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid?
The InChIKey is ICKIFNUJLGMIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-3-20(21,19(23)24)25-18-11-7-10-17-16(18)12-14(2)22(17)13-15-8-5-4-6-9-15/h4-12H,3,13H2,1-2H3,(H,23,24).
What are the key properties of 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid?
2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid has a molecular weight of 341.38 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid is sourced from PubChem (CID 158658145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).