[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C19H19NO4S — CID 2338035

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C19H19NO4S/c1-23-17-11-14(25-2)7-8-15(17)19(22)24-12-18(21)20-10-9-13-5-3-4-6-16(13)20/h3-8,11H,9-10,12H2,1-2H3
InChIKeyZSXKHMOHXHBTQV-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.16
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2338035) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2338035
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C19H19NO4S/c1-23-17-11-14(25-2)7-8-15(17)19(22)24-12-18(21)20-10-9-13-5-3-4-6-16(13)20/h3-8,11H,9-10,12H2,1-2H3
InChIKeyZSXKHMOHXHBTQV-UHFFFAOYSA-N
XLogP3.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525107
1-(2,3-dihydroindol-1-yl)-2-(4-methylsulfanylphenoxy)ethanone
CID 895153
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619950
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542921
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065887
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2511354
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 4693287
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 3887060
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2419372
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892223
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892220

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 2338035) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is ZSXKHMOHXHBTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-23-17-11-14(25-2)7-8-15(17)19(22)24-12-18(21)20-10-9-13-5-3-4-6-16(13)20/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 357.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2338035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).