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

C21H21FN2O2S — CID 145445888

IUPACethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)CNS3)c2cc(F)ccc21
InChIInChI=1S/C21H21FN2O2S/c1-3-26-21(25)12-24-13(2)17(18-10-16(22)5-6-19(18)24)9-14-4-7-20-15(8-14)11-23-27-20/h4-8,10,23H,3,9,11-12H2,1-2H3
InChIKeyHLBGRKGTQQMVMN-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.35
Rot. Bonds5

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

ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 145445888) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID145445888
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Nameethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)CNS3)c2cc(F)ccc21
InChIInChI=1S/C21H21FN2O2S/c1-3-26-21(25)12-24-13(2)17(18-10-16(22)5-6-19(18)24)9-14-4-7-20-15(8-14)11-23-27-20/h4-8,10,23H,3,9,11-12H2,1-2H3
InChIKeyHLBGRKGTQQMVMN-UHFFFAOYSA-N
XLogP4.35
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate (CID 145445888) is ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)CNS3)c2cc(F)ccc21.
What is the InChIKey of ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is HLBGRKGTQQMVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-3-26-21(25)12-24-13(2)17(18-10-16(22)5-6-19(18)24)9-14-4-7-20-15(8-14)11-23-27-20/h4-8,10,23H,3,9,11-12H2,1-2H3.
What are the key properties of ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate?
ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 384.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 145445888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).