(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

C28H24F3NO6 — CID 44583199

IUPAC(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H24F3NO6/c1-16-25(26(33)19-7-9-20(36-3)10-8-19)23-12-11-22(38-28(29,30)31)14-24(23)32(16)15-18-5-4-6-21(13-18)37-17(2)27(34)35/h4-14,17H,15H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyFNFJGCIYIRZSBN-KRWDZBQOSA-N
MW527.50 g/mol
LogP5.99
Rot. Bonds9

About (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 44583199) has the molecular formula C28H24F3NO6 and a molecular weight of 527.50 g/mol. Its IUPAC name is (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID44583199
Molecular FormulaC28H24F3NO6
Molecular Weight527.50 g/mol
Exact Mass527.16
IUPAC Name(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H24F3NO6/c1-16-25(26(33)19-7-9-20(36-3)10-8-19)23-12-11-22(38-28(29,30)31)14-24(23)32(16)15-18-5-4-6-21(13-18)37-17(2)27(34)35/h4-14,17H,15H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyFNFJGCIYIRZSBN-KRWDZBQOSA-N
XLogP5.99
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (CID 44583199) is (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1.
What is the InChIKey of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is FNFJGCIYIRZSBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24F3NO6/c1-16-25(26(33)19-7-9-20(36-3)10-8-19)23-12-11-22(38-28(29,30)31)14-24(23)32(16)15-18-5-4-6-21(13-18)37-17(2)27(34)35/h4-14,17H,15H2,1-3H3,(H,34,35)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 527.50 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 44583199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).