[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C22H20FNO4S — CID 43032179

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)N2c3ccccc3CC2C)sc2cccc(F)c12
InChIInChI=1S/C22H20FNO4S/c1-13-10-14-6-3-4-8-17(14)24(13)19(25)12-28-22(26)21-15(11-27-2)20-16(23)7-5-9-18(20)29-21/h3-9,13H,10-12H2,1-2H3
InChIKeyHLWMYZGYRHZKAZ-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.32
Rot. Bonds5

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 43032179) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID43032179
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)N2c3ccccc3CC2C)sc2cccc(F)c12
InChIInChI=1S/C22H20FNO4S/c1-13-10-14-6-3-4-8-17(14)24(13)19(25)12-28-22(26)21-15(11-27-2)20-16(23)7-5-9-18(20)29-21/h3-9,13H,10-12H2,1-2H3
InChIKeyHLWMYZGYRHZKAZ-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-fluorobenzoate
CID 18776805
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736006
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 2310072
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 2310071
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 7925849
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619953
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075553
N-(1,3-dihydroisoindol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71907653
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
CID 2429819
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 43032179) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)OCC(=O)N2c3ccccc3CC2C)sc2cccc(F)c12.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is HLWMYZGYRHZKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-13-10-14-6-3-4-8-17(14)24(13)19(25)12-28-22(26)21-15(11-27-2)20-16(23)7-5-9-18(20)29-21/h3-9,13H,10-12H2,1-2H3.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43032179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).