2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C29H26F3NO6 — CID 10280496

IUPAC2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C29H26F3NO6/c1-17-23(15-18-6-5-7-21(14-18)38-28(2,3)27(35)36)24-16-22(39-29(30,31)32)12-13-25(24)33(17)26(34)19-8-10-20(37-4)11-9-19/h5-14,16H,15H2,1-4H3,(H,35,36)
InChIKeyWTIUDROYDYCRCV-UHFFFAOYSA-N
MW541.52 g/mol
LogP6.38
Rot. Bonds8

About 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10280496) has the molecular formula C29H26F3NO6 and a molecular weight of 541.52 g/mol. Its IUPAC name is 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID10280496
Molecular FormulaC29H26F3NO6
Molecular Weight541.52 g/mol
Exact Mass541.17
IUPAC Name2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C29H26F3NO6/c1-17-23(15-18-6-5-7-21(14-18)38-28(2,3)27(35)36)24-16-22(39-29(30,31)32)12-13-25(24)33(17)26(34)19-8-10-20(37-4)11-9-19/h5-14,16H,15H2,1-4H3,(H,35,36)
InChIKeyWTIUDROYDYCRCV-UHFFFAOYSA-N
XLogP6.38
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 10280496) is 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is COc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1.
What is the InChIKey of 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WTIUDROYDYCRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO6/c1-17-23(15-18-6-5-7-21(14-18)38-28(2,3)27(35)36)24-16-22(39-29(30,31)32)12-13-25(24)33(17)26(34)19-8-10-20(37-4)11-9-19/h5-14,16H,15H2,1-4H3,(H,35,36).
What are the key properties of 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 541.52 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10280496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).