4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid

C28H25F2NO4 — CID 156879001

IUPAC4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(F)cc23)ccc1C(=O)O
InChIInChI=1S/C28H25F2NO4/c1-16-13-20(5-7-23(16)30)31-24-8-4-19(29)15-22(24)26(27(31)17-9-11-35-12-10-17)18-3-6-21(28(32)33)25(14-18)34-2/h3-8,13-15,17H,9-12H2,1-2H3,(H,32,33)
InChIKeyCOOIBRWLBVBUQN-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.48
Rot. Bonds5

About 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid

4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid (PubChem CID 156879001) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid
PubChem CID156879001
Molecular FormulaC28H25F2NO4
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(F)cc23)ccc1C(=O)O
InChIInChI=1S/C28H25F2NO4/c1-16-13-20(5-7-23(16)30)31-24-8-4-19(29)15-22(24)26(27(31)17-9-11-35-12-10-17)18-3-6-21(28(32)33)25(14-18)34-2/h3-8,13-15,17H,9-12H2,1-2H3,(H,32,33)
InChIKeyCOOIBRWLBVBUQN-UHFFFAOYSA-N
XLogP6.48
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879244
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
CID 166780112
4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755136
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878877
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 168860870
1-(4-fluorophenyl)-2-(oxan-4-yl)-3-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[3,4-f]indole
CID 158446265
3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877215
4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 156877583
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 169303393

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid (CID 156879001) is 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid is COc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(F)cc23)ccc1C(=O)O.
What is the InChIKey of 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid?
The InChIKey is COOIBRWLBVBUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO4/c1-16-13-20(5-7-23(16)30)31-24-8-4-19(29)15-22(24)26(27(31)17-9-11-35-12-10-17)18-3-6-21(28(32)33)25(14-18)34-2/h3-8,13-15,17H,9-12H2,1-2H3,(H,32,33).
What are the key properties of 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid?
4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid has a molecular weight of 477.51 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 156879001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).