ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate

C21H18N2O4 — CID 71546982

IUPACethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate
SMILESCCOC(=O)CNc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C21H18N2O4/c1-3-27-17(24)11-22-12-8-9-13-16(10-12)21(26)23(2)19-14-6-4-5-7-15(14)20(25)18(13)19/h4-10,22H,3,11H2,1-2H3
InChIKeyOMLYGEAZQULWPI-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.72
Rot. Bonds4

About ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate

ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate (PubChem CID 71546982) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate
PubChem CID71546982
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate
SMILESCCOC(=O)CNc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C21H18N2O4/c1-3-27-17(24)11-22-12-8-9-13-16(10-12)21(26)23(2)19-14-6-4-5-7-15(14)20(25)18(13)19/h4-10,22H,3,11H2,1-2H3
InChIKeyOMLYGEAZQULWPI-UHFFFAOYSA-N
XLogP2.72
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate with MolForge

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Related Compounds

methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate
CID 71546518
ethyl 2-(3,4-dihydroxyanilino)acetate
CID 22630378
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
ethyl 2-(4-hydroxyanilino)acetate;hydrochloride
CID 68734163
ethyl 2-(3-hydroxyanilino)acetate
CID 22630327
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
ethyl 2-(4-acetyl-3-aminoanilino)acetate
CID 104528454
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate
CID 12737477
2-ethylbutyl 2-anilinoacetate
CID 114208440
3-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 4063762
ethyl 2-(3,5-dihydroxyanilino)acetate
CID 165356173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate?
The IUPAC name of ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate (CID 71546982) is ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate is CCOC(=O)CNc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O.
What is the InChIKey of ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate?
The InChIKey is OMLYGEAZQULWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-27-17(24)11-22-12-8-9-13-16(10-12)21(26)23(2)19-14-6-4-5-7-15(14)20(25)18(13)19/h4-10,22H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate?
ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate has a molecular weight of 362.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate is sourced from PubChem (CID 71546982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).