ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

C21H21FN2O4S — CID 138662352

IUPACethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc21
InChIInChI=1S/C21H21FN2O4S/c1-3-28-21(25)12-24-13(2)17(18-10-16(22)5-6-19(18)24)9-14-4-7-20-15(8-14)11-23-29(20,26)27/h4-8,10,23H,3,9,11-12H2,1-2H3
InChIKeyTWKFDKNHHHRQPO-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 138662352) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID138662352
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Nameethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc21
InChIInChI=1S/C21H21FN2O4S/c1-3-28-21(25)12-24-13(2)17(18-10-16(22)5-6-19(18)24)9-14-4-7-20-15(8-14)11-23-29(20,26)27/h4-8,10,23H,3,9,11-12H2,1-2H3
InChIKeyTWKFDKNHHHRQPO-UHFFFAOYSA-N
XLogP3.03
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 138662352) is ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc21.
What is the InChIKey of ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is TWKFDKNHHHRQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-3-28-21(25)12-24-13(2)17(18-10-16(22)5-6-19(18)24)9-14-4-7-20-15(8-14)11-23-29(20,26)27/h4-8,10,23H,3,9,11-12H2,1-2H3.
What are the key properties of ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 416.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 138662352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).