4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid

C27H22F3NO4 — CID 168755228

IUPAC4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3cc(F)c(F)cc23)ccc1F
InChIInChI=1S/C27H22F3NO4/c1-34-24-12-17(4-7-20(24)28)25-19-13-21(29)22(30)14-23(19)31(26(25)15-8-10-35-11-9-15)18-5-2-16(3-6-18)27(32)33/h2-7,12-15H,8-11H2,1H3,(H,32,33)
InChIKeyUJYAOKAGSXFGGM-UHFFFAOYSA-N
MW481.47 g/mol
LogP6.32
Rot. Bonds5

About 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid

4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid (PubChem CID 168755228) has the molecular formula C27H22F3NO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
PubChem CID168755228
Molecular FormulaC27H22F3NO4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Name4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3cc(F)c(F)cc23)ccc1F
InChIInChI=1S/C27H22F3NO4/c1-34-24-12-17(4-7-20(24)28)25-19-13-21(29)22(30)14-23(19)31(26(25)15-8-10-35-11-9-15)18-5-2-16(3-6-18)27(32)33/h2-7,12-15H,8-11H2,1H3,(H,32,33)
InChIKeyUJYAOKAGSXFGGM-UHFFFAOYSA-N
XLogP6.32
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Indomethacin
CID 3715
Mrl24
CID 9958543
Indomethacin analog 1
CID 11394647
Iodoindomethacin
CID 447835
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
Mrl20
CID 10143056
4-fluorophenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetate
CID 10813498
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10208548
2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-2-methyl-propionic acid
CID 10230642

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid (CID 168755228) is 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid is COc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3cc(F)c(F)cc23)ccc1F.
What is the InChIKey of 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The InChIKey is UJYAOKAGSXFGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4/c1-34-24-12-17(4-7-20(24)28)25-19-13-21(29)22(30)14-23(19)31(26(25)15-8-10-35-11-9-15)18-5-2-16(3-6-18)27(32)33/h2-7,12-15H,8-11H2,1H3,(H,32,33).
What are the key properties of 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid has a molecular weight of 481.47 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid is sourced from PubChem (CID 168755228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).