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

C28H24F3NO6 — CID 10119125

IUPAC(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m1/s1
InChIKeyBWTOBMCYVACNJZ-QGZVFWFLSA-N
MW527.50 g/mol
LogP5.99
Rot. Bonds8

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

(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 10119125) has the molecular formula C28H24F3NO6 and a molecular weight of 527.50 g/mol. Its IUPAC name is (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
PubChem CID10119125
Molecular FormulaC28H24F3NO6
Molecular Weight527.50 g/mol
Exact Mass527.16
IUPAC Name(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m1/s1
InChIKeyBWTOBMCYVACNJZ-QGZVFWFLSA-N
XLogP5.99
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 10143252
2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid
CID 142110849
N-butan-2-yl-2-[5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide
CID 69487707
2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
CID 10184159
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 78018818
2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 69485733
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477
[3-[2-[di(propan-2-yl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-phenylmethanone
CID 21313355
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid (CID 10119125) is (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid is COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1.
What is the InChIKey of (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The InChIKey is BWTOBMCYVACNJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 527.50 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10119125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).