6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

C18H17NO4 — CID 23656607

IUPAC6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione
SMILESCOC1=CC(=O)c2c(COc3ccccc3)c(C)n(C)c2C1=O
InChIInChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-14(20)9-15(22-3)18(21)17(16)19(11)2/h4-9H,10H2,1-3H3
InChIKeyPQEJLXRMFZNHAJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.82
Rot. Bonds4

About 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione (PubChem CID 23656607) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione.

Molecular Properties

Compound Name6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione
PubChem CID23656607
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione
SMILESCOC1=CC(=O)c2c(COc3ccccc3)c(C)n(C)c2C1=O
InChIInChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-14(20)9-15(22-3)18(21)17(16)19(11)2/h4-9H,10H2,1-3H3
InChIKeyPQEJLXRMFZNHAJ-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 16301818
5-Methoxy-3-[(2-methoxy-4-nitrophenoxy)methyl]-1,2-dimethylindole-4,7-dione
CID 10861986
1-[4-(4-methoxyphenyl)-1,2,5-trimethyl-1H-pyrrol-3-yl]ethanone
CID 1201626
(2-Cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10546783
3-[(4-Fluorophenoxy)methyl]-5-methoxy-1,2-dimethyl-1H-indole-4,7-dione
CID 10616319
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10735809
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
CID 10832157
6-Methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
CID 11688978
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-propanoylphenoxy)acetate
CID 9326342

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione?
The IUPAC name of 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione (CID 23656607) is 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione.
What is the SMILES notation for 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione?
The canonical SMILES for 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione is COC1=CC(=O)c2c(COc3ccccc3)c(C)n(C)c2C1=O.
What is the InChIKey of 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione?
The InChIKey is PQEJLXRMFZNHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-14(20)9-15(22-3)18(21)17(16)19(11)2/h4-9H,10H2,1-3H3.
What are the key properties of 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione?
6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione has a molecular weight of 311.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione is sourced from PubChem (CID 23656607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).