4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid

C20H18FNO3 — CID 147786619

IUPAC4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3cc(F)ccc23)c(C)c1
InChIInChI=1S/C20H18FNO3/c1-11-3-5-14(12(2)7-11)19(23)9-16(20(24)25)17-10-22-18-8-13(21)4-6-15(17)18/h3-8,10,16,22H,9H2,1-2H3,(H,24,25)
InChIKeyHIUSHJGOOXJRSX-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.37
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid

4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 147786619) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID147786619
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3cc(F)ccc23)c(C)c1
InChIInChI=1S/C20H18FNO3/c1-11-3-5-14(12(2)7-11)19(23)9-16(20(24)25)17-10-22-18-8-13(21)4-6-15(17)18/h3-8,10,16,22H,9H2,1-2H3,(H,24,25)
InChIKeyHIUSHJGOOXJRSX-UHFFFAOYSA-N
XLogP4.37
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 139340122
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
(2,4-dimethylphenyl)-(6-fluoro-1H-indol-3-yl)methanone
CID 43163503
4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid
CID 139328118
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073431
4-(2,4-difluorophenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 129235177
4-(2,4-difluorophenyl)-2-(4-ethyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-(4-methyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-4-oxo-2-(4-propan-2-yl-1H-indol-3-yl)butanoic acid;4-(2,4-difluorophenyl)-4-oxo-2-(4-propyl-1H-indol-3-yl)butanoic acid
CID 158377058
2-hydroxy-2-(6-methyl-1H-indol-3-yl)acetic acid
CID 131561654
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267
N-(2,4-dimethylphenyl)-6-fluoro-1H-indole-3-carboxamide
CID 113206239
6-fluoro-3-[(6-fluoro-1H-indol-3-yl)-(4-methylphenyl)methyl]-1H-indole
CID 132532870

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid (CID 147786619) is 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid is Cc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3cc(F)ccc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is HIUSHJGOOXJRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-11-3-5-14(12(2)7-11)19(23)9-16(20(24)25)17-10-22-18-8-13(21)4-6-15(17)18/h3-8,10,16,22H,9H2,1-2H3,(H,24,25).
What are the key properties of 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid?
4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 339.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 147786619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).