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

C13H15NO3 — CID 20753148

IUPAC2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione
SMILESCCc1[nH]c2c(c1C)C(=O)C(OC)=C(C)C2=O
InChIInChI=1S/C13H15NO3/c1-5-8-6(2)9-10(14-8)11(15)7(3)13(17-4)12(9)16/h14H,5H2,1-4H3
InChIKeyPOQMOJNZCWHLLD-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.18
Rot. Bonds2

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

2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione (PubChem CID 20753148) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione.

Molecular Properties

Compound Name2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione
PubChem CID20753148
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione
SMILESCCc1[nH]c2c(c1C)C(=O)C(OC)=C(C)C2=O
InChIInChI=1S/C13H15NO3/c1-5-8-6(2)9-10(14-8)11(15)7(3)13(17-4)12(9)16/h14H,5H2,1-4H3
InChIKeyPOQMOJNZCWHLLD-UHFFFAOYSA-N
XLogP2.18
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.18
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 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione?
The IUPAC name of 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione (CID 20753148) is 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione.
What is the SMILES notation for 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione?
The canonical SMILES for 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione is CCc1[nH]c2c(c1C)C(=O)C(OC)=C(C)C2=O.
What is the InChIKey of 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione?
The InChIKey is POQMOJNZCWHLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-5-8-6(2)9-10(14-8)11(15)7(3)13(17-4)12(9)16/h14H,5H2,1-4H3.
What are the key properties of 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione?
2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione has a molecular weight of 233.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methoxy-3,6-dimethyl-1H-indole-4,7-dione is sourced from PubChem (CID 20753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).