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

C27H24F3NO5 — CID 10413599

IUPAC(2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(-c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H24F3NO5/c1-16-25(19-7-9-20(34-3)10-8-19)23-12-11-22(36-27(28,29)30)14-24(23)31(16)15-18-5-4-6-21(13-18)35-17(2)26(32)33/h4-14,17H,15H2,1-3H3,(H,32,33)/t17-/m0/s1
InChIKeyLEUKBXHFVSLKSQ-KRWDZBQOSA-N
MW499.49 g/mol
LogP6.42
Rot. Bonds8

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

(2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 10413599) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID10413599
Molecular FormulaC27H24F3NO5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC Name(2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(-c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H24F3NO5/c1-16-25(19-7-9-20(34-3)10-8-19)23-12-11-22(36-27(28,29)30)14-24(23)31(16)15-18-5-4-6-21(13-18)35-17(2)26(32)33/h4-14,17H,15H2,1-3H3,(H,32,33)/t17-/m0/s1
InChIKeyLEUKBXHFVSLKSQ-KRWDZBQOSA-N
XLogP6.42
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (CID 10413599) is (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(-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-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is LEUKBXHFVSLKSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-16-25(19-7-9-20(34-3)10-8-19)23-12-11-22(36-27(28,29)30)14-24(23)31(16)15-18-5-4-6-21(13-18)35-17(2)26(32)33/h4-14,17H,15H2,1-3H3,(H,32,33)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 499.49 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10413599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).