4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid

C27H22F2N2O3 — CID 168755196

IUPAC4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
SMILESCOc1cc(-c2c(C(C)(C)CC#N)n(-c3ccc(C(=O)O)cc3)c3ccc(F)cc23)ccc1F
InChIInChI=1S/C27H22F2N2O3/c1-27(2,12-13-30)25-24(17-6-10-21(29)23(14-17)34-3)20-15-18(28)7-11-22(20)31(25)19-8-4-16(5-9-19)26(32)33/h4-11,14-15H,12H2,1-3H3,(H,32,33)
InChIKeyUCGYLBXLOLQQOZ-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.47
Rot. Bonds6

About 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid

4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid (PubChem CID 168755196) 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)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
PubChem CID168755196
Molecular FormulaC27H22F2N2O3
Molecular Weight460.48 g/mol
Exact Mass460.16
IUPAC Name4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
SMILESCOc1cc(-c2c(C(C)(C)CC#N)n(-c3ccc(C(=O)O)cc3)c3ccc(F)cc23)ccc1F
InChIInChI=1S/C27H22F2N2O3/c1-27(2,12-13-30)25-24(17-6-10-21(29)23(14-17)34-3)20-15-18(28)7-11-22(20)31(25)19-8-4-16(5-9-19)26(32)33/h4-11,14-15H,12H2,1-3H3,(H,32,33)
InChIKeyUCGYLBXLOLQQOZ-UHFFFAOYSA-N
XLogP6.47
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.47
H-Bond Donors ≤ 51
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-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
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)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
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)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid
CID 175398548
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
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid
CID 168755230
4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid
CID 166780232
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
CID 156878944
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid (CID 168755196) is 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid is COc1cc(-c2c(C(C)(C)CC#N)n(-c3ccc(C(=O)O)cc3)c3ccc(F)cc23)ccc1F.
What is the InChIKey of 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid?
The InChIKey is UCGYLBXLOLQQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-27(2,12-13-30)25-24(17-6-10-21(29)23(14-17)34-3)20-15-18(28)7-11-22(20)31(25)19-8-4-16(5-9-19)26(32)33/h4-11,14-15H,12H2,1-3H3,(H,32,33).
What are the key properties of 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid?
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid has a molecular weight of 460.48 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 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)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 168755196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).