methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate

C17H15NO5 — CID 10828978

IUPACmethyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC)c2c(n1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO5/c1-18-11(8-22-2)12(17(21)23-3)13-14(18)16(20)10-7-5-4-6-9(10)15(13)19/h4-7H,8H2,1-3H3
InChIKeyIYQVYCPTJIMLFQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate

methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate (PubChem CID 10828978) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate
PubChem CID10828978
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC)c2c(n1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO5/c1-18-11(8-22-2)12(17(21)23-3)13-14(18)16(20)10-7-5-4-6-9(10)15(13)19/h4-7H,8H2,1-3H3
InChIKeyIYQVYCPTJIMLFQ-UHFFFAOYSA-N
XLogP1.73
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate
CID 141144049
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
CID 10711417
methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
CID 118300484
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid
CID 101113104
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione
CID 101075588
propyl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 102335805
methyl 1-methyl-2-oxo-4-phenylquinoline-3-carboxylate
CID 154227733
methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate
CID 15365553

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate?
The IUPAC name of methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate (CID 10828978) is methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate.
What is the SMILES notation for methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate?
The canonical SMILES for methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate is COCc1c(C(=O)OC)c2c(n1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate?
The InChIKey is IYQVYCPTJIMLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-18-11(8-22-2)12(17(21)23-3)13-14(18)16(20)10-7-5-4-6-9(10)15(13)19/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate?
methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate is sourced from PubChem (CID 10828978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).