4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid

C29H27F4NO4 — CID 166559026

IUPAC4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)c(F)ccc2n1CC(F)(F)F
InChIInChI=1S/C29H27F4NO4/c1-28(2,17-37-3)26-23(19-9-11-20(12-10-19)27(35)36)24-22(34(26)16-29(31,32)33)14-13-21(30)25(24)38-15-18-7-5-4-6-8-18/h4-14H,15-17H2,1-3H3,(H,35,36)
InChIKeyWPZNJSLKXAUBAM-UHFFFAOYSA-N
MW529.53 g/mol
LogP7.21
Rot. Bonds9

About 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid

4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid (PubChem CID 166559026) has the molecular formula C29H27F4NO4 and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid
PubChem CID166559026
Molecular FormulaC29H27F4NO4
Molecular Weight529.53 g/mol
Exact Mass529.19
IUPAC Name4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)c(F)ccc2n1CC(F)(F)F
InChIInChI=1S/C29H27F4NO4/c1-28(2,17-37-3)26-23(19-9-11-20(12-10-19)27(35)36)24-22(34(26)16-29(31,32)33)14-13-21(30)25(24)38-15-18-7-5-4-6-8-18/h4-14H,15-17H2,1-3H3,(H,35,36)
InChIKeyWPZNJSLKXAUBAM-UHFFFAOYSA-N
XLogP7.21
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156879300
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate
CID 156878798
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285013
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878382
4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[2,4-bis(phenylmethoxy)quinolin-3-yl]benzoic acid
CID 71469690

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid?
The IUPAC name of 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid (CID 166559026) is 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)c(F)ccc2n1CC(F)(F)F.
What is the InChIKey of 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid?
The InChIKey is WPZNJSLKXAUBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO4/c1-28(2,17-37-3)26-23(19-9-11-20(12-10-19)27(35)36)24-22(34(26)16-29(31,32)33)14-13-21(30)25(24)38-15-18-7-5-4-6-8-18/h4-14H,15-17H2,1-3H3,(H,35,36).
What are the key properties of 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid?
4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid has a molecular weight of 529.53 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid is sourced from PubChem (CID 166559026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).