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

C28H23F6NO5 — CID 10030862

IUPAC2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(Cn2c(C(F)(F)F)c(-c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIInChI=1S/C28H23F6NO5/c1-3-23(26(36)37)39-19-6-4-5-16(13-19)15-35-22-14-20(40-28(32,33)34)11-12-21(22)24(25(35)27(29,30)31)17-7-9-18(38-2)10-8-17/h4-14,23H,3,15H2,1-2H3,(H,36,37)
InChIKeyYPPGANUPFGNPDP-UHFFFAOYSA-N
MW567.48 g/mol
LogP7.52
Rot. Bonds9

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

2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid (PubChem CID 10030862) has the molecular formula C28H23F6NO5 and a molecular weight of 567.48 g/mol. Its IUPAC name is 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid
PubChem CID10030862
Molecular FormulaC28H23F6NO5
Molecular Weight567.48 g/mol
Exact Mass567.15
IUPAC Name2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(Cn2c(C(F)(F)F)c(-c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIInChI=1S/C28H23F6NO5/c1-3-23(26(36)37)39-19-6-4-5-16(13-19)15-35-22-14-20(40-28(32,33)34)11-12-21(22)24(25(35)27(29,30)31)17-7-9-18(38-2)10-8-17/h4-14,23H,3,15H2,1-2H3,(H,36,37)
InChIKeyYPPGANUPFGNPDP-UHFFFAOYSA-N
XLogP7.52
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10436465
2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid
CID 10031160
1-benzyl-6-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)indole
CID 134907072
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
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
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-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid
CID 67726808
2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid
CID 142868826
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
CID 67244607

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid (CID 10030862) is 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(Cn2c(C(F)(F)F)c(-c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O.
What is the InChIKey of 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid?
The InChIKey is YPPGANUPFGNPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6NO5/c1-3-23(26(36)37)39-19-6-4-5-16(13-19)15-35-22-14-20(40-28(32,33)34)11-12-21(22)24(25(35)27(29,30)31)17-7-9-18(38-2)10-8-17/h4-14,23H,3,15H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid?
2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid has a molecular weight of 567.48 g/mol, XLogP of 7.52, 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]butanoic acid is sourced from PubChem (CID 10030862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).