2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid

C28H23F4NO5 — CID 142868898

IUPAC2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
SMILESCc1ccc(CC(=O)c2c(C)n(-c3cc(F)cc(OC(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H23F4NO5/c1-15-4-6-18(7-5-15)10-25(34)26-16(2)33(24-14-21(8-9-23(24)26)38-28(30,31)32)20-11-19(29)12-22(13-20)37-17(3)27(35)36/h4-9,11-14,17H,10H2,1-3H3,(H,35,36)
InChIKeyDLOZQYQQHPFGPG-UHFFFAOYSA-N
MW529.49 g/mol
LogP6.56
Rot. Bonds8

About 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid

2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (PubChem CID 142868898) has the molecular formula C28H23F4NO5 and a molecular weight of 529.49 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
PubChem CID142868898
Molecular FormulaC28H23F4NO5
Molecular Weight529.49 g/mol
Exact Mass529.15
IUPAC Name2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
SMILESCc1ccc(CC(=O)c2c(C)n(-c3cc(F)cc(OC(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H23F4NO5/c1-15-4-6-18(7-5-15)10-25(34)26-16(2)33(24-14-21(8-9-23(24)26)38-28(30,31)32)20-11-19(29)12-22(13-20)37-17(3)27(35)36/h4-9,11-14,17H,10H2,1-3H3,(H,35,36)
InChIKeyDLOZQYQQHPFGPG-UHFFFAOYSA-N
XLogP6.56
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid
CID 69315549
(2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane
CID 142868873
(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
CID 69321687
2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde
CID 58818347
(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818371
2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438771
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 78018818
2-(3-fluoro-5-methylphenoxy)propanoic acid
CID 155818587
(E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene
CID 142868869
5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid
CID 58818284
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
(2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818342

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (CID 142868898) is 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is Cc1ccc(CC(=O)c2c(C)n(-c3cc(F)cc(OC(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The InChIKey is DLOZQYQQHPFGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4NO5/c1-15-4-6-18(7-5-15)10-25(34)26-16(2)33(24-14-21(8-9-23(24)26)38-28(30,31)32)20-11-19(29)12-22(13-20)37-17(3)27(35)36/h4-9,11-14,17H,10H2,1-3H3,(H,35,36).
What are the key properties of 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid has a molecular weight of 529.49 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-methyl-3-[2-(4-methylphenyl)acetyl]-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 142868898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).