4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid

C27H22F2N2O3 — CID 168755178

IUPAC4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
SMILESCc1cc(-c2c(C(C)(C)CC#N)n(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc23)ccc1F
InChIInChI=1S/C27H22F2N2O3/c1-15-12-17(6-9-21(15)29)23-20-13-18(28)14-22(32)24(20)31(25(23)27(2,3)10-11-30)19-7-4-16(5-8-19)26(33)34/h4-9,12-14,32H,10H2,1-3H3,(H,33,34)
InChIKeyJZMMJWJMDYJDMJ-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.48
Rot. Bonds5

About 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid

4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid (PubChem CID 168755178) 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-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
PubChem CID168755178
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-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
SMILESCc1cc(-c2c(C(C)(C)CC#N)n(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc23)ccc1F
InChIInChI=1S/C27H22F2N2O3/c1-15-12-17(6-9-21(15)29)23-20-13-18(28)14-22(32)24(20)31(25(23)27(2,3)10-11-30)19-7-4-16(5-8-19)26(33)34/h4-9,12-14,32H,10H2,1-3H3,(H,33,34)
InChIKeyJZMMJWJMDYJDMJ-UHFFFAOYSA-N
XLogP6.48
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.48
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-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
CID 156878952
4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid
CID 168755232
4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid
CID 175398548
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
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
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-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
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-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid (CID 168755178) is 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid is Cc1cc(-c2c(C(C)(C)CC#N)n(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc23)ccc1F.
What is the InChIKey of 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid?
The InChIKey is JZMMJWJMDYJDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-15-12-17(6-9-21(15)29)23-20-13-18(28)14-22(32)24(20)31(25(23)27(2,3)10-11-30)19-7-4-16(5-8-19)26(33)34/h4-9,12-14,32H,10H2,1-3H3,(H,33,34).
What are the key properties of 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid?
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid has a molecular weight of 460.48 g/mol, XLogP of 6.48, 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)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid is sourced from PubChem (CID 168755178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).