2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid

C18H14F3NO2 — CID 175850702

IUPAC2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C18H14F3NO2/c1-2-12(18(23)24)15-13-7-11(20)8-14(21)17(13)22-16(15)9-3-5-10(19)6-4-9/h3-8,12,22H,2H2,1H3,(H,23,24)
InChIKeyZZMOAJMIYRYJKX-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.83
Rot. Bonds4

About 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid (PubChem CID 175850702) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
PubChem CID175850702
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C18H14F3NO2/c1-2-12(18(23)24)15-13-7-11(20)8-14(21)17(13)22-16(15)9-3-5-10(19)6-4-9/h3-8,12,22H,2H2,1H3,(H,23,24)
InChIKeyZZMOAJMIYRYJKX-UHFFFAOYSA-N
XLogP4.83
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-methylbutanamide
CID 175850685
(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
CID 154961832
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid
CID 174457777
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-ethyl-2,2-difluoropropanamide
CID 166585914
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid
CID 156816062
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
CID 156815718
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 175850689
3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole
CID 166687115
CID 172606539
CID 172606539
CID 172606686
CID 172606686
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 166586116

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid?
The IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid (CID 175850702) is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid.
What is the SMILES notation for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid?
The canonical SMILES for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid is CCC(C(=O)O)c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.
What is the InChIKey of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid?
The InChIKey is ZZMOAJMIYRYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c1-2-12(18(23)24)15-13-7-11(20)8-14(21)17(13)22-16(15)9-3-5-10(19)6-4-9/h3-8,12,22H,2H2,1H3,(H,23,24).
What are the key properties of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid?
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid has a molecular weight of 333.31 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid is sourced from PubChem (CID 175850702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).