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

C27H23F2NO3 — CID 156879244

IUPAC3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(-c3cccc(C(=O)O)c3)c3cc(F)ccc32)ccc1F
InChIInChI=1S/C27H23F2NO3/c1-16-13-21(6-7-23(16)29)30-24-8-5-20(28)15-22(24)25(26(30)17-9-11-33-12-10-17)18-3-2-4-19(14-18)27(31)32/h2-8,13-15,17H,9-12H2,1H3,(H,31,32)
InChIKeyWQEDTUZMFKBCQV-UHFFFAOYSA-N
MW447.48 g/mol
LogP6.48
Rot. Bonds4

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

3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid (PubChem CID 156879244) has the molecular formula C27H23F2NO3 and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
PubChem CID156879244
Molecular FormulaC27H23F2NO3
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Name3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(-c3cccc(C(=O)O)c3)c3cc(F)ccc32)ccc1F
InChIInChI=1S/C27H23F2NO3/c1-16-13-21(6-7-23(16)29)30-24-8-5-20(28)15-22(24)25(26(30)17-9-11-33-12-10-17)18-3-2-4-19(14-18)27(31)32/h2-8,13-15,17H,9-12H2,1H3,(H,31,32)
InChIKeyWQEDTUZMFKBCQV-UHFFFAOYSA-N
XLogP6.48
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878877
4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid
CID 156879001
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
CID 166780112
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755136
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877215
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 156877583
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
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The IUPAC name of 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid (CID 156879244) is 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid is Cc1cc(-n2c(C3CCOCC3)c(-c3cccc(C(=O)O)c3)c3cc(F)ccc32)ccc1F.
What is the InChIKey of 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The InChIKey is WQEDTUZMFKBCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO3/c1-16-13-21(6-7-23(16)29)30-24-8-5-20(28)15-22(24)25(26(30)17-9-11-33-12-10-17)18-3-2-4-19(14-18)27(31)32/h2-8,13-15,17H,9-12H2,1H3,(H,31,32).
What are the key properties of 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid has a molecular weight of 447.48 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 156879244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).