[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate

C25H19NO3 — CID 4044889

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H19NO3/c27-23(26-14-13-17-7-3-6-12-22(17)26)16-29-25(28)24-20-10-4-1-8-18(20)15-19-9-2-5-11-21(19)24/h1-12,15H,13-14,16H2
InChIKeyXLKMSCSSVHHWFK-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.74
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 4044889) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
PubChem CID4044889
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H19NO3/c27-23(26-14-13-17-7-3-6-12-22(17)26)16-29-25(28)24-20-10-4-1-8-18(20)15-19-9-2-5-11-21(19)24/h1-12,15H,13-14,16H2
InChIKeyXLKMSCSSVHHWFK-UHFFFAOYSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate
CID 3662156
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 4693287
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786581
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 5161370
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010543
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 3289831
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] furan-2-carboxylate
CID 2429900
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619950
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2419372

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate (CID 4044889) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is XLKMSCSSVHHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3/c27-23(26-14-13-17-7-3-6-12-22(17)26)16-29-25(28)24-20-10-4-1-8-18(20)15-19-9-2-5-11-21(19)24/h1-12,15H,13-14,16H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 4044889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).