3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione

C12H11NO4 — CID 10933372

IUPAC3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione
SMILESCOC1=CC(=O)c2[nH]c(C)c(C(C)=O)c2C1=O
InChIInChI=1S/C12H11NO4/c1-5-9(6(2)14)10-11(13-5)7(15)4-8(17-3)12(10)16/h4,13H,1-3H3
InChIKeyLKANBJDQRNFRMN-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.44
Rot. Bonds2

About 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione

3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione (PubChem CID 10933372) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione.

Molecular Properties

Compound Name3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione
PubChem CID10933372
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione
SMILESCOC1=CC(=O)c2[nH]c(C)c(C(C)=O)c2C1=O
InChIInChI=1S/C12H11NO4/c1-5-9(6(2)14)10-11(13-5)7(15)4-8(17-3)12(10)16/h4,13H,1-3H3
InChIKeyLKANBJDQRNFRMN-UHFFFAOYSA-N
XLogP1.44
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione?
The IUPAC name of 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione (CID 10933372) is 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione.
What is the SMILES notation for 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione?
The canonical SMILES for 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione is COC1=CC(=O)c2[nH]c(C)c(C(C)=O)c2C1=O.
What is the InChIKey of 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione?
The InChIKey is LKANBJDQRNFRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-5-9(6(2)14)10-11(13-5)7(15)4-8(17-3)12(10)16/h4,13H,1-3H3.
What are the key properties of 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione?
3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione has a molecular weight of 233.22 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-methoxy-2-methyl-1H-indole-4,7-dione is sourced from PubChem (CID 10933372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).