3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid

C27H23F2NO4 — CID 156878877

IUPAC3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(-c3cccc(C(=O)O)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C27H23F2NO4/c1-15-11-20(5-6-21(15)29)30-22-13-19(28)14-23(31)25(22)24(26(30)16-7-9-34-10-8-16)17-3-2-4-18(12-17)27(32)33/h2-6,11-14,16,31H,7-10H2,1H3,(H,32,33)
InChIKeyXHRHDMREJQJKBS-UHFFFAOYSA-N
MW463.48 g/mol
LogP6.18
Rot. Bonds4

About 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid

3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (PubChem CID 156878877) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
PubChem CID156878877
Molecular FormulaC27H23F2NO4
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(-c3cccc(C(=O)O)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C27H23F2NO4/c1-15-11-20(5-6-21(15)29)30-22-13-19(28)14-23(31)25(22)24(26(30)16-7-9-34-10-8-16)17-3-2-4-18(12-17)27(32)33/h2-6,11-14,16,31H,7-10H2,1H3,(H,32,33)
InChIKeyXHRHDMREJQJKBS-UHFFFAOYSA-N
XLogP6.18
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879244
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-3-yl)indol-3-yl]benzoic acid
CID 156878760
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 166780301
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
CID 166780112
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide
CID 156879387
4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid
CID 156879001
4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid
CID 156878951
6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156879129

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The IUPAC name of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (CID 156878877) is 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is Cc1cc(-n2c(C3CCOCC3)c(-c3cccc(C(=O)O)c3)c3c(O)cc(F)cc32)ccc1F.
What is the InChIKey of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The InChIKey is XHRHDMREJQJKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4/c1-15-11-20(5-6-21(15)29)30-22-13-19(28)14-23(31)25(22)24(26(30)16-7-9-34-10-8-16)17-3-2-4-18(12-17)27(32)33/h2-6,11-14,16,31H,7-10H2,1H3,(H,32,33).
What are the key properties of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid has a molecular weight of 463.48 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 156878877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).