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

C29H25F6NO5 — CID 10031160

IUPAC2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid
SMILESCOc1ccc(-c2c(C(F)(F)F)n(Cc3cccc(OC(C(=O)O)C(C)C)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C29H25F6NO5/c1-16(2)25(27(37)38)40-20-6-4-5-17(13-20)15-36-23-14-21(41-29(33,34)35)11-12-22(23)24(26(36)28(30,31)32)18-7-9-19(39-3)10-8-18/h4-14,16,25H,15H2,1-3H3,(H,37,38)
InChIKeyOCJIRMNNDKGPIN-UHFFFAOYSA-N
MW581.51 g/mol
LogP7.77
Rot. Bonds9

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

2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid (PubChem CID 10031160) has the molecular formula C29H25F6NO5 and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid
PubChem CID10031160
Molecular FormulaC29H25F6NO5
Molecular Weight581.51 g/mol
Exact Mass581.16
IUPAC Name2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid
SMILESCOc1ccc(-c2c(C(F)(F)F)n(Cc3cccc(OC(C(=O)O)C(C)C)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C29H25F6NO5/c1-16(2)25(27(37)38)40-20-6-4-5-17(13-20)15-36-23-14-21(41-29(33,34)35)11-12-22(23)24(26(36)28(30,31)32)18-7-9-19(39-3)10-8-18/h4-14,16,25H,15H2,1-3H3,(H,37,38)
InChIKeyOCJIRMNNDKGPIN-UHFFFAOYSA-N
XLogP7.77
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10030862
2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10436465
1-benzyl-6-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)indole
CID 134907072
sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
CID 162310873
2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
CID 58818285
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
CID 67244607
sodium;(2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid;ethyl (2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoate;hydroxide
CID 159428523
2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid
CID 87323193
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 78018818

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid (CID 10031160) is 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid is COc1ccc(-c2c(C(F)(F)F)n(Cc3cccc(OC(C(=O)O)C(C)C)c3)c3cc(OC(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid?
The InChIKey is OCJIRMNNDKGPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6NO5/c1-16(2)25(27(37)38)40-20-6-4-5-17(13-20)15-36-23-14-21(41-29(33,34)35)11-12-22(23)24(26(36)28(30,31)32)18-7-9-19(39-3)10-8-18/h4-14,16,25H,15H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid?
2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid has a molecular weight of 581.51 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 10031160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).