[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate

C22H19F4NO4 — CID 158982314

IUPAC[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C22H19F4NO4/c1-4-10(2)31-18(28)8-13-11(3)27(17-9-16(25)21(29)20(26)19(13)17)22(30)12-5-6-14(23)15(24)7-12/h5-7,9-10,29H,4,8H2,1-3H3/t10-/m1/s1
InChIKeyJPDQUVRAGQKTGC-SNVBAGLBSA-N
MW437.39 g/mol
LogP4.78
Rot. Bonds5

About [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate

[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 158982314) has the molecular formula C22H19F4NO4 and a molecular weight of 437.39 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID158982314
Molecular FormulaC22H19F4NO4
Molecular Weight437.39 g/mol
Exact Mass437.13
IUPAC Name[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C22H19F4NO4/c1-4-10(2)31-18(28)8-13-11(3)27(17-9-16(25)21(29)20(26)19(13)17)22(30)12-5-6-14(23)15(24)7-12/h5-7,9-10,29H,4,8H2,1-3H3/t10-/m1/s1
InChIKeyJPDQUVRAGQKTGC-SNVBAGLBSA-N
XLogP4.78
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 158982314) is [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate is CC[C@@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)c(F)c12.
What is the InChIKey of [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is JPDQUVRAGQKTGC-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H19F4NO4/c1-4-10(2)31-18(28)8-13-11(3)27(17-9-16(25)21(29)20(26)19(13)17)22(30)12-5-6-14(23)15(24)7-12/h5-7,9-10,29H,4,8H2,1-3H3/t10-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate?
[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 437.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 158982314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).