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

C20H15NO4 — CID 71600823

IUPACmethyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate
SMILESCOC(=O)Cc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C20H15NO4/c1-21-18-13-5-3-4-6-14(13)19(23)17(18)12-8-7-11(10-16(22)25-2)9-15(12)20(21)24/h3-9H,10H2,1-2H3
InChIKeyLRDVEILYMGBAKM-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.47
Rot. Bonds2

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

methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate (PubChem CID 71600823) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate
PubChem CID71600823
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Namemethyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate
SMILESCOC(=O)Cc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C20H15NO4/c1-21-18-13-5-3-4-6-14(13)19(23)17(18)12-8-7-11(10-16(22)25-2)9-15(12)20(21)24/h3-9H,10H2,1-2H3
InChIKeyLRDVEILYMGBAKM-UHFFFAOYSA-N
XLogP2.47
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate?
The IUPAC name of methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate (CID 71600823) is methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate?
The canonical SMILES for methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate is COC(=O)Cc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O.
What is the InChIKey of methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate?
The InChIKey is LRDVEILYMGBAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-21-18-13-5-3-4-6-14(13)19(23)17(18)12-8-7-11(10-16(22)25-2)9-15(12)20(21)24/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate?
methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate has a molecular weight of 333.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate is sourced from PubChem (CID 71600823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).