5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione

C18H16N2O6 — CID 23656454

IUPAC5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(COc3cccc([N+](=O)[O-])c3)c(C)n2C)C1=O
InChIInChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-5-11(7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKeyRXQDBBAQYVMBNV-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.73
Rot. Bonds5

About 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione

5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione (PubChem CID 23656454) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione.

Molecular Properties

Compound Name5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione
PubChem CID23656454
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(COc3cccc([N+](=O)[O-])c3)c(C)n2C)C1=O
InChIInChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-5-11(7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKeyRXQDBBAQYVMBNV-UHFFFAOYSA-N
XLogP2.73
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-1,2-dimethyl-3-((4-nitrophenoxy)methyl)indole-4,7-dione
CID 4470790
5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione
CID 4469805
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 4793954
5-Methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
CID 10712306
5-Methoxy-3-[(2-methoxy-4-nitrophenoxy)methyl]-1,2-dimethylindole-4,7-dione
CID 10861986
3-[(4-Fluorophenoxy)methyl]-5-methoxy-1,2-dimethyl-1H-indole-4,7-dione
CID 10616319
6-Methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
CID 11688978
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 2545955
N-[3-[(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methoxy]phenyl]acetamide
CID 10690371
5-Methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione
CID 23656455
6-Methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione
CID 23656607
3-[(4-Aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione
CID 23656608

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione?
The IUPAC name of 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione (CID 23656454) is 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione.
What is the SMILES notation for 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione?
The canonical SMILES for 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione is COC1=CC(=O)c2c(c(COc3cccc([N+](=O)[O-])c3)c(C)n2C)C1=O.
What is the InChIKey of 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione?
The InChIKey is RXQDBBAQYVMBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-5-11(7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3.
What are the key properties of 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione?
5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione has a molecular weight of 356.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione is sourced from PubChem (CID 23656454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).