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

C17H14N2O6 — CID 10712306

IUPAC5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)cn2C)C1=O
InChIInChI=1S/C17H14N2O6/c1-18-8-10(9-25-12-5-3-11(4-6-12)19(22)23)15-16(18)13(20)7-14(24-2)17(15)21/h3-8H,9H2,1-2H3
InChIKeyGCOUWLHOXJEPCS-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.42
Rot. Bonds5

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

5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione (PubChem CID 10712306) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione.

Molecular Properties

Compound Name5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
PubChem CID10712306
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)cn2C)C1=O
InChIInChI=1S/C17H14N2O6/c1-18-8-10(9-25-12-5-3-11(4-6-12)19(22)23)15-16(18)13(20)7-14(24-2)17(15)21/h3-8H,9H2,1-2H3
InChIKeyGCOUWLHOXJEPCS-UHFFFAOYSA-N
XLogP2.42
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.42
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'}

Analyze 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[4-({5-nitropyridin-2-yl}oxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818769
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
5-Methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione
CID 23656454
5-Methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione
CID 23656455
3-[(4-Aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione
CID 23656608
6-Methoxy-1,2-dimethyl-3-[(3-nitrophenoxy)methyl]indole-4,7-dione
CID 23656609
6-Methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione
CID 23656610

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The IUPAC name of 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione (CID 10712306) is 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione.
What is the SMILES notation for 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The canonical SMILES for 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione is COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)cn2C)C1=O.
What is the InChIKey of 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The InChIKey is GCOUWLHOXJEPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-18-8-10(9-25-12-5-3-11(4-6-12)19(22)23)15-16(18)13(20)7-14(24-2)17(15)21/h3-8H,9H2,1-2H3.
What are the key properties of 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione has a molecular weight of 342.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione is sourced from PubChem (CID 10712306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).