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

C22H20F3NO4 — CID 69485532

IUPAC[4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCC[C@@H](C)c1c(O)c(F)cc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F3NO4/c1-5-10(2)18-19-17(9-16(25)20(18)28)26(11(3)21(19)30-12(4)27)22(29)13-6-7-14(23)15(24)8-13/h6-10,28H,5H2,1-4H3/t10-/m1/s1
InChIKeyIYGNTVFOPFSSFE-SNVBAGLBSA-N
MW419.40 g/mol
LogP5.20
Rot. Bonds4

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

[4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate (PubChem CID 69485532) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate.

Molecular Properties

Compound Name[4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
PubChem CID69485532
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name[4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCC[C@@H](C)c1c(O)c(F)cc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F3NO4/c1-5-10(2)18-19-17(9-16(25)20(18)28)26(11(3)21(19)30-12(4)27)22(29)13-6-7-14(23)15(24)8-13/h6-10,28H,5H2,1-4H3/t10-/m1/s1
InChIKeyIYGNTVFOPFSSFE-SNVBAGLBSA-N
XLogP5.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The IUPAC name of [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate (CID 69485532) is [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate.
What is the SMILES notation for [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The canonical SMILES for [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate is CC[C@@H](C)c1c(O)c(F)cc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The InChIKey is IYGNTVFOPFSSFE-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-5-10(2)18-19-17(9-16(25)20(18)28)26(11(3)21(19)30-12(4)27)22(29)13-6-7-14(23)15(24)8-13/h6-10,28H,5H2,1-4H3/t10-/m1/s1.
What are the key properties of [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
[4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate has a molecular weight of 419.40 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate is sourced from PubChem (CID 69485532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).