4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid

C35H34FNO4 — CID 175398566

IUPAC4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
SMILESCOCCC(C)(C)c1c(Cc2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C35H34FNO4/c1-35(2,20-21-40-3)33-29(22-24-12-14-26(15-13-24)34(38)39)32-30(37(33)28-18-16-27(36)17-19-28)10-7-11-31(32)41-23-25-8-5-4-6-9-25/h4-19H,20-23H2,1-3H3,(H,38,39)
InChIKeyRFKWWWLTESXZEO-UHFFFAOYSA-N
MW551.66 g/mol
LogP7.95
Rot. Bonds11

About 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid

4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid (PubChem CID 175398566) has the molecular formula C35H34FNO4 and a molecular weight of 551.66 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
PubChem CID175398566
Molecular FormulaC35H34FNO4
Molecular Weight551.66 g/mol
Exact Mass551.25
IUPAC Name4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
SMILESCOCCC(C)(C)c1c(Cc2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C35H34FNO4/c1-35(2,20-21-40-3)33-29(22-24-12-14-26(15-13-24)34(38)39)32-30(37(33)28-18-16-27(36)17-19-28)10-7-11-31(32)41-23-25-8-5-4-6-9-25/h4-19H,20-23H2,1-3H3,(H,38,39)
InChIKeyRFKWWWLTESXZEO-UHFFFAOYSA-N
XLogP7.95
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398700
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878382
2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
CID 156878987
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
CID 166558910
4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid
CID 175398548
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398527
6-fluoro-1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-3-methyl-4-phenylmethoxyindole
CID 156879217
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
CID 156879116
2-tert-butyl-1-(4-fluorophenyl)-4-phenylmethoxyindole
CID 168755173

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid (CID 175398566) is 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid is COCCC(C)(C)c1c(Cc2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The InChIKey is RFKWWWLTESXZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FNO4/c1-35(2,20-21-40-3)33-29(22-24-12-14-26(15-13-24)34(38)39)32-30(37(33)28-18-16-27(36)17-19-28)10-7-11-31(32)41-23-25-8-5-4-6-9-25/h4-19H,20-23H2,1-3H3,(H,38,39).
What are the key properties of 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid has a molecular weight of 551.66 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 175398566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).