4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide

C26H21F3N2O3 — CID 156878669

IUPAC4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide
SMILESNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cccc(O)c23)cc1F
InChIInChI=1S/C26H21F3N2O3/c27-18-7-5-16(13-20(18)29)31-21-2-1-3-22(32)24(21)23(25(31)14-8-10-34-11-9-14)15-4-6-17(26(30)33)19(28)12-15/h1-7,12-14,32H,8-11H2,(H2,30,33)
InChIKeyFRGVWFXEPQNPNU-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.41
Rot. Bonds4

About 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide

4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide (PubChem CID 156878669) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide
PubChem CID156878669
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide
SMILESNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cccc(O)c23)cc1F
InChIInChI=1S/C26H21F3N2O3/c27-18-7-5-16(13-20(18)29)31-21-2-1-3-22(32)24(21)23(25(31)14-8-10-34-11-9-14)15-4-6-17(26(30)33)19(28)12-15/h1-7,12-14,32H,8-11H2,(H2,30,33)
InChIKeyFRGVWFXEPQNPNU-UHFFFAOYSA-N
XLogP5.41
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 168860870
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide
CID 156879387
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878877
1-(4-fluorophenyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(oxan-4-yl)indol-4-ol
CID 156878859
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid
CID 156878951
methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate
CID 156878985
2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 175876417
3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879244

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide (CID 156878669) is 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide is NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cccc(O)c23)cc1F.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide?
The InChIKey is FRGVWFXEPQNPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-18-7-5-16(13-20(18)29)31-21-2-1-3-22(32)24(21)23(25(31)14-8-10-34-11-9-14)15-4-6-17(26(30)33)19(28)12-15/h1-7,12-14,32H,8-11H2,(H2,30,33).
What are the key properties of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide?
4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide has a molecular weight of 466.46 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 156878669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).