4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid

C27H22F2N2O3 — CID 175398548

IUPAC4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid
SMILESCC(C)(CC#N)c1c(Cc2ccc(C(=O)O)cc2)c2c(O)cc(F)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H22F2N2O3/c1-27(2,11-12-30)25-21(13-16-3-5-17(6-4-16)26(33)34)24-22(14-19(29)15-23(24)32)31(25)20-9-7-18(28)8-10-20/h3-10,14-15,32H,11,13H2,1-2H3,(H,33,34)
InChIKeyXGNOFPZGNZGQRZ-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.09
Rot. Bonds6

About 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid

4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid (PubChem CID 175398548) has the molecular formula C27H22F2N2O3 and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid
PubChem CID175398548
Molecular FormulaC27H22F2N2O3
Molecular Weight460.48 g/mol
Exact Mass460.16
IUPAC Name4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid
SMILESCC(C)(CC#N)c1c(Cc2ccc(C(=O)O)cc2)c2c(O)cc(F)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H22F2N2O3/c1-27(2,11-12-30)25-21(13-16-3-5-17(6-4-16)26(33)34)24-22(14-19(29)15-23(24)32)31(25)20-9-7-18(28)8-10-20/h3-10,14-15,32H,11,13H2,1-2H3,(H,33,34)
InChIKeyXGNOFPZGNZGQRZ-UHFFFAOYSA-N
XLogP6.09
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
CID 168755178
4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
CID 156878952
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
CID 166780117
4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398566
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191
3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid
CID 168755092
3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 168755035
(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
CID 168754447
(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
CID 168754857

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid (CID 175398548) is 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid is CC(C)(CC#N)c1c(Cc2ccc(C(=O)O)cc2)c2c(O)cc(F)cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid?
The InChIKey is XGNOFPZGNZGQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-27(2,11-12-30)25-21(13-16-3-5-17(6-4-16)26(33)34)24-22(14-19(29)15-23(24)32)31(25)20-9-7-18(28)8-10-20/h3-10,14-15,32H,11,13H2,1-2H3,(H,33,34).
What are the key properties of 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid?
4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid has a molecular weight of 460.48 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 175398548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).