4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid

C28H23F3N2O5 — CID 166780192

IUPAC4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid
SMILESCNC(=O)OC1CC(C)(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H23F3N2O5/c1-28(12-18(13-28)38-27(37)32-2)25-23(14-3-5-15(6-4-14)26(35)36)24-21(9-16(29)10-22(24)34)33(25)17-7-8-19(30)20(31)11-17/h3-11,18,34H,12-13H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyAHCXFZJTQYSTEO-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.89
Rot. Bonds5

About 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid

4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid (PubChem CID 166780192) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid
PubChem CID166780192
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Name4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid
SMILESCNC(=O)OC1CC(C)(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H23F3N2O5/c1-28(12-18(13-28)38-27(37)32-2)25-23(14-3-5-15(6-4-14)26(35)36)24-21(9-16(29)10-22(24)34)33(25)17-7-8-19(30)20(31)11-17/h3-11,18,34H,12-13H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyAHCXFZJTQYSTEO-UHFFFAOYSA-N
XLogP5.89
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid
CID 168755121
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-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-3-yl)indol-3-yl]benzoic acid
CID 156878760
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-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid
CID 156878951
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide
CID 156879387
4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid
CID 156879382
4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
CID 156878952
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878877
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid (CID 166780192) is 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid is CNC(=O)OC1CC(C)(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid?
The InChIKey is AHCXFZJTQYSTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-28(12-18(13-28)38-27(37)32-2)25-23(14-3-5-15(6-4-14)26(35)36)24-21(9-16(29)10-22(24)34)33(25)17-7-8-19(30)20(31)11-17/h3-11,18,34H,12-13H2,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid?
4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid has a molecular weight of 524.50 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid is sourced from PubChem (CID 166780192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).