4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid

C27H26F2N2O3 — CID 156878338

IUPAC4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(N)cc(F)cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C27H26F2N2O3/c1-15-11-19(9-10-20(15)29)31-22-13-18(28)12-21(30)24(22)23(25(31)27(2,3)14-34-4)16-5-7-17(8-6-16)26(32)33/h5-13H,14,30H2,1-4H3,(H,32,33)
InChIKeyOEOYRWCGNLUYSE-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.09
Rot. Bonds6

About 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid

4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid (PubChem CID 156878338) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
PubChem CID156878338
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(N)cc(F)cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C27H26F2N2O3/c1-15-11-19(9-10-20(15)29)31-22-13-18(28)12-21(30)24(22)23(25(31)27(2,3)14-34-4)16-5-7-17(8-6-16)26(32)33/h5-13H,14,30H2,1-4H3,(H,32,33)
InChIKeyOEOYRWCGNLUYSE-UHFFFAOYSA-N
XLogP6.09
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
CID 156878952
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-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
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-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 174232976
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
CID 156878644
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-[5,6-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-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 171577741

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The IUPAC name of 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid (CID 156878338) is 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(N)cc(F)cc2n1-c1ccc(F)c(C)c1.
What is the InChIKey of 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The InChIKey is OEOYRWCGNLUYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-15-11-19(9-10-20(15)29)31-22-13-18(28)12-21(30)24(22)23(25(31)27(2,3)14-34-4)16-5-7-17(8-6-16)26(32)33/h5-13H,14,30H2,1-4H3,(H,32,33).
What are the key properties of 4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid has a molecular weight of 464.51 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-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 156878338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).