2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid

C22H19ClF3NO4 — CID 69488298

IUPAC2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid
SMILESCc1c(C(C(=O)O)C(C)(C)C)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H19ClF3NO4/c1-9-15(17(21(30)31)22(2,3)4)16-14(8-13(25)19(28)18(16)26)27(9)20(29)10-5-6-11(23)12(24)7-10/h5-8,17,28H,1-4H3,(H,30,31)
InChIKeyMYBXVJJCBFOJHB-UHFFFAOYSA-N
MW453.84 g/mol
LogP5.63
Rot. Bonds3

About 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid

2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid (PubChem CID 69488298) has the molecular formula C22H19ClF3NO4 and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid
PubChem CID69488298
Molecular FormulaC22H19ClF3NO4
Molecular Weight453.84 g/mol
Exact Mass453.10
IUPAC Name2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid
SMILESCc1c(C(C(=O)O)C(C)(C)C)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H19ClF3NO4/c1-9-15(17(21(30)31)22(2,3)4)16-14(8-13(25)19(28)18(16)26)27(9)20(29)10-5-6-11(23)12(24)7-10/h5-8,17,28H,1-4H3,(H,30,31)
InChIKeyMYBXVJJCBFOJHB-UHFFFAOYSA-N
XLogP5.63
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid (CID 69488298) is 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid is Cc1c(C(C(=O)O)C(C)(C)C)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid?
The InChIKey is MYBXVJJCBFOJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO4/c1-9-15(17(21(30)31)22(2,3)4)16-14(8-13(25)19(28)18(16)26)27(9)20(29)10-5-6-11(23)12(24)7-10/h5-8,17,28H,1-4H3,(H,30,31).
What are the key properties of 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid?
2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid has a molecular weight of 453.84 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69488298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).