3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione

C18H18N2O4 — CID 23656608

IUPAC3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione
SMILESCOC1=CC(=O)c2c(COc3ccc(N)cc3)c(C)n(C)c2C1=O
InChIInChI=1S/C18H18N2O4/c1-10-13(9-24-12-6-4-11(19)5-7-12)16-14(21)8-15(23-3)18(22)17(16)20(10)2/h4-8H,9,19H2,1-3H3
InChIKeyKUKWXOPJLRICKN-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.40
Rot. Bonds4

About 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione

3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione (PubChem CID 23656608) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione.

Molecular Properties

Compound Name3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione
PubChem CID23656608
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione
SMILESCOC1=CC(=O)c2c(COc3ccc(N)cc3)c(C)n(C)c2C1=O
InChIInChI=1S/C18H18N2O4/c1-10-13(9-24-12-6-4-11(19)5-7-12)16-14(21)8-15(23-3)18(22)17(16)20(10)2/h4-8H,9,19H2,1-3H3
InChIKeyKUKWXOPJLRICKN-UHFFFAOYSA-N
XLogP2.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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
2-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzamide
CID 2109651
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
ethyl 1-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4113418
N-[3-[(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methoxy]phenyl]acetamide
CID 10690371
2-[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 16017005
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione?
The IUPAC name of 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione (CID 23656608) is 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione.
What is the SMILES notation for 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione?
The canonical SMILES for 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione is COC1=CC(=O)c2c(COc3ccc(N)cc3)c(C)n(C)c2C1=O.
What is the InChIKey of 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione?
The InChIKey is KUKWXOPJLRICKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-10-13(9-24-12-6-4-11(19)5-7-12)16-14(21)8-15(23-3)18(22)17(16)20(10)2/h4-8H,9,19H2,1-3H3.
What are the key properties of 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione?
3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione has a molecular weight of 326.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione is sourced from PubChem (CID 23656608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).