methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate

C21H18O3 — CID 20693167

IUPACmethyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
SMILESCOC(=O)CC1(C2=CCc3ccccc32)Cc2ccccc2C1=O
InChIInChI=1S/C21H18O3/c1-24-19(22)13-21(12-15-7-3-5-9-17(15)20(21)23)18-11-10-14-6-2-4-8-16(14)18/h2-9,11H,10,12-13H2,1H3
InChIKeyRQRFXYPKCJSOFE-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.61
Rot. Bonds3

About methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate

methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate (PubChem CID 20693167) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
PubChem CID20693167
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Namemethyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
SMILESCOC(=O)CC1(C2=CCc3ccccc32)Cc2ccccc2C1=O
InChIInChI=1S/C21H18O3/c1-24-19(22)13-21(12-15-7-3-5-9-17(15)20(21)23)18-11-10-14-6-2-4-8-16(14)18/h2-9,11H,10,12-13H2,1H3
InChIKeyRQRFXYPKCJSOFE-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate?
The IUPAC name of methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate (CID 20693167) is methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate?
The canonical SMILES for methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate is COC(=O)CC1(C2=CCc3ccccc32)Cc2ccccc2C1=O.
What is the InChIKey of methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate?
The InChIKey is RQRFXYPKCJSOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-24-19(22)13-21(12-15-7-3-5-9-17(15)20(21)23)18-11-10-14-6-2-4-8-16(14)18/h2-9,11H,10,12-13H2,1H3.
What are the key properties of methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate?
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate has a molecular weight of 318.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate is sourced from PubChem (CID 20693167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).