[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C21H17NO5 — CID 4693287

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H17NO5/c23-18-11-16(20(25)15-7-3-2-6-14(15)18)21(26)27-12-19(24)22-10-9-13-5-1-4-8-17(13)22/h1-8,11,23,25H,9-10,12H2
InChIKeyJSZMEWZBHFIHGW-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.00
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 4693287) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID4693287
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H17NO5/c23-18-11-16(20(25)15-7-3-2-6-14(15)18)21(26)27-12-19(24)22-10-9-13-5-1-4-8-17(13)22/h1-8,11,23,25H,9-10,12H2
InChIKeyJSZMEWZBHFIHGW-UHFFFAOYSA-N
XLogP3.00
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 4044889
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619950
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23797480
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2419372
[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-(4-methylphenyl)quinoline-4-carboxylate
CID 3289831
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228651
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[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] 2,6-dichlorobenzoate
CID 2467912
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010543

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 4693287) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is JSZMEWZBHFIHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c23-18-11-16(20(25)15-7-3-2-6-14(15)18)21(26)27-12-19(24)22-10-9-13-5-1-4-8-17(13)22/h1-8,11,23,25H,9-10,12H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 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] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 4693287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).