4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid

C28H24F2N2O3 — CID 168755109

IUPAC4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
SMILESCc1cc2c(c(O)c1C)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CC#N)n2-c1ccc(F)c(F)c1
InChIInChI=1S/C28H24F2N2O3/c1-15-13-22-24(25(33)16(15)2)23(17-5-7-18(8-6-17)27(34)35)26(28(3,4)11-12-31)32(22)19-9-10-20(29)21(30)14-19/h5-10,13-14,33H,11H2,1-4H3,(H,34,35)
InChIKeyMGDGQUFCKDBHOC-UHFFFAOYSA-N
MW474.51 g/mol
LogP6.79
Rot. Bonds5

About 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid

4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid (PubChem CID 168755109) has the molecular formula C28H24F2N2O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
PubChem CID168755109
Molecular FormulaC28H24F2N2O3
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
SMILESCc1cc2c(c(O)c1C)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CC#N)n2-c1ccc(F)c(F)c1
InChIInChI=1S/C28H24F2N2O3/c1-15-13-22-24(25(33)16(15)2)23(17-5-7-18(8-6-17)27(34)35)26(28(3,4)11-12-31)32(22)19-9-10-20(29)21(30)14-19/h5-10,13-14,33H,11H2,1-4H3,(H,34,35)
InChIKeyMGDGQUFCKDBHOC-UHFFFAOYSA-N
XLogP6.79
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
CID 168755178
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
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-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
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
4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid
CID 168755226
(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid (CID 168755109) is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid is Cc1cc2c(c(O)c1C)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CC#N)n2-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid?
The InChIKey is MGDGQUFCKDBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O3/c1-15-13-22-24(25(33)16(15)2)23(17-5-7-18(8-6-17)27(34)35)26(28(3,4)11-12-31)32(22)19-9-10-20(29)21(30)14-19/h5-10,13-14,33H,11H2,1-4H3,(H,34,35).
What are the key properties of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid?
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid has a molecular weight of 474.51 g/mol, XLogP of 6.79, 5 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)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid is sourced from PubChem (CID 168755109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).