5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione

C12H13NO3 — CID 10751342

IUPAC5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione
SMILESCOC1=C(C)C(=O)c2[nH]c(C)c(C)c2C1=O
InChIInChI=1S/C12H13NO3/c1-5-7(3)13-9-8(5)11(15)12(16-4)6(2)10(9)14/h13H,1-4H3
InChIKeyARTJZDBJYHBNRU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.93
Rot. Bonds1

About 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione

5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione (PubChem CID 10751342) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione.

Molecular Properties

Compound Name5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione
PubChem CID10751342
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione
SMILESCOC1=C(C)C(=O)c2[nH]c(C)c(C)c2C1=O
InChIInChI=1S/C12H13NO3/c1-5-7(3)13-9-8(5)11(15)12(16-4)6(2)10(9)14/h13H,1-4H3
InChIKeyARTJZDBJYHBNRU-UHFFFAOYSA-N
XLogP1.93
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione?
The IUPAC name of 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione (CID 10751342) is 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione.
What is the SMILES notation for 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione?
The canonical SMILES for 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione is COC1=C(C)C(=O)c2[nH]c(C)c(C)c2C1=O.
What is the InChIKey of 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione?
The InChIKey is ARTJZDBJYHBNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-5-7(3)13-9-8(5)11(15)12(16-4)6(2)10(9)14/h13H,1-4H3.
What are the key properties of 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione?
5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione has a molecular weight of 219.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione is sourced from PubChem (CID 10751342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).