[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

C20H21NO4S — CID 8550069

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H21NO4S/c1-14(20(23)21-12-11-15-5-3-4-6-18(15)21)25-19(22)13-26-17-9-7-16(24-2)8-10-17/h3-10,14H,11-13H2,1-2H3/t14-/m0/s1
InChIKeyRKSQZELSSDBMBV-AWEZNQCLSA-N
MW371.46 g/mol
LogP3.31
Rot. Bonds6

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8550069) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8550069
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H21NO4S/c1-14(20(23)21-12-11-15-5-3-4-6-18(15)21)25-19(22)13-26-17-9-7-16(24-2)8-10-17/h3-10,14H,11-13H2,1-2H3/t14-/m0/s1
InChIKeyRKSQZELSSDBMBV-AWEZNQCLSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 16523585
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 42900917
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550531
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524104
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734594
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196346
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466691
ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 41308983
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783234

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8550069) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is RKSQZELSSDBMBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-14(20(23)21-12-11-15-5-3-4-6-18(15)21)25-19(22)13-26-17-9-7-16(24-2)8-10-17/h3-10,14H,11-13H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 371.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).