3-acetyl-1,2,5,6-tetramethylindole-4,7-dione

C14H15NO3 — CID 101445822

IUPAC3-acetyl-1,2,5,6-tetramethylindole-4,7-dione
SMILESCC(=O)c1c2c(n(C)c1C)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C14H15NO3/c1-6-7(2)14(18)12-11(13(6)17)10(9(4)16)8(3)15(12)5/h1-5H3
InChIKeyWCUCYDWVKCMMSR-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.25
Rot. Bonds1

About 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione

3-acetyl-1,2,5,6-tetramethylindole-4,7-dione (PubChem CID 101445822) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione.

Molecular Properties

Compound Name3-acetyl-1,2,5,6-tetramethylindole-4,7-dione
PubChem CID101445822
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-acetyl-1,2,5,6-tetramethylindole-4,7-dione
SMILESCC(=O)c1c2c(n(C)c1C)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C14H15NO3/c1-6-7(2)14(18)12-11(13(6)17)10(9(4)16)8(3)15(12)5/h1-5H3
InChIKeyWCUCYDWVKCMMSR-UHFFFAOYSA-N
XLogP2.25
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
CID 10711417
3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione
CID 142666976
1-(5-chloro-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 84660360
1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone
CID 14616642
7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid
CID 14469025
3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
CID 72702296
1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone
CID 28805793
2-acetyl-3-methylcycloprop-2-en-1-one
CID 164818342
2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid
CID 134249359
1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone
CID 177460818
dimethyl 1,2,6-trimethyl-4-oxopyridine-3,5-dicarboxylate
CID 164905081
1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 18719873

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione?
The IUPAC name of 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione (CID 101445822) is 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione.
What is the SMILES notation for 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione?
The canonical SMILES for 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione is CC(=O)c1c2c(n(C)c1C)C(=O)C(C)=C(C)C2=O.
What is the InChIKey of 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione?
The InChIKey is WCUCYDWVKCMMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-6-7(2)14(18)12-11(13(6)17)10(9(4)16)8(3)15(12)5/h1-5H3.
What are the key properties of 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione?
3-acetyl-1,2,5,6-tetramethylindole-4,7-dione has a molecular weight of 245.28 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,2,5,6-tetramethylindole-4,7-dione is sourced from PubChem (CID 101445822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).