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

C22H21ClFNO4 — CID 91458818

IUPACtert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCc1c(CC(=O)OC(C)(C)C)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFNO4/c1-12-15(10-20(27)29-22(2,3)4)16-9-19(26)17(24)11-18(16)25(12)21(28)13-5-7-14(23)8-6-13/h5-9,11,26H,10H2,1-4H3
InChIKeyLSNVHJFDFXCWSF-UHFFFAOYSA-N
MW417.86 g/mol
LogP5.02
Rot. Bonds3

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

tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 91458818) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID91458818
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Nametert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCc1c(CC(=O)OC(C)(C)C)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFNO4/c1-12-15(10-20(27)29-22(2,3)4)16-9-19(26)17(24)11-18(16)25(12)21(28)13-5-7-14(23)8-6-13/h5-9,11,26H,10H2,1-4H3
InChIKeyLSNVHJFDFXCWSF-UHFFFAOYSA-N
XLogP5.02
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 91458818) is tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is Cc1c(CC(=O)OC(C)(C)C)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is LSNVHJFDFXCWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-12-15(10-20(27)29-22(2,3)4)16-9-19(26)17(24)11-18(16)25(12)21(28)13-5-7-14(23)8-6-13/h5-9,11,26H,10H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 417.86 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 91458818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).