7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one

C22H21NO6S — CID 55372297

IUPAC7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc21
InChIInChI=1S/C22H21NO6S/c1-3-30(26,27)23-9-8-15-11-16(4-7-19(15)23)20(24)13-28-17-5-6-18-14(2)10-22(25)29-21(18)12-17/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyKSVFQDJCFJSXCC-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.08
Rot. Bonds6

About 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one

7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 55372297) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID55372297
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc21
InChIInChI=1S/C22H21NO6S/c1-3-30(26,27)23-9-8-15-11-16(4-7-19(15)23)20(24)13-28-17-5-6-18-14(2)10-22(25)29-21(18)12-17/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyKSVFQDJCFJSXCC-UHFFFAOYSA-N
XLogP3.08
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 882295
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46814655
2-(2,4-dichlorophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 7541316
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
(3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one
CID 9078864
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
CID 27311229
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844242
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one (CID 55372297) is 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one is CCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc21.
What is the InChIKey of 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is KSVFQDJCFJSXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-3-30(26,27)23-9-8-15-11-16(4-7-19(15)23)20(24)13-28-17-5-6-18-14(2)10-22(25)29-21(18)12-17/h4-7,10-12H,3,8-9,13H2,1-2H3.
What are the key properties of 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 427.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 55372297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).