[4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate

C22H21ClFNO4 — CID 69487273

IUPAC[4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-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(Cl)cc1
InChIInChI=1S/C22H21ClFNO4/c1-5-11(2)18-19-17(10-16(24)20(18)27)25(12(3)21(19)29-13(4)26)22(28)14-6-8-15(23)9-7-14/h6-11,27H,5H2,1-4H3/t11-/m0/s1
InChIKeyPCEFPYWSWAVMTO-NSHDSACASA-N
MW417.86 g/mol
LogP5.58
Rot. Bonds4

About [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate

[4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate (PubChem CID 69487273) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate.

Molecular Properties

Compound Name[4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
PubChem CID69487273
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name[4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-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(Cl)cc1
InChIInChI=1S/C22H21ClFNO4/c1-5-11(2)18-19-17(10-16(24)20(18)27)25(12(3)21(19)29-13(4)26)22(28)14-6-8-15(23)9-7-14/h6-11,27H,5H2,1-4H3/t11-/m0/s1
InChIKeyPCEFPYWSWAVMTO-NSHDSACASA-N
XLogP5.58
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The IUPAC name of [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate (CID 69487273) is [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate.
What is the SMILES notation for [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The canonical SMILES for [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-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(Cl)cc1.
What is the InChIKey of [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The InChIKey is PCEFPYWSWAVMTO-NSHDSACASA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-5-11(2)18-19-17(10-16(24)20(18)27)25(12(3)21(19)29-13(4)26)22(28)14-6-8-15(23)9-7-14/h6-11,27H,5H2,1-4H3/t11-/m0/s1.
What are the key properties of [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
[4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate has a molecular weight of 417.86 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-butan-2-yl]-1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate is sourced from PubChem (CID 69487273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).