3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione

C21H15NO3 — CID 10711417

IUPAC3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
SMILESCc1c(C(=O)c2ccccc2)c2c(n1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15NO3/c1-12-16(19(23)13-8-4-3-5-9-13)17-18(22(12)2)21(25)15-11-7-6-10-14(15)20(17)24/h3-11H,1-2H3
InChIKeyBARICMTUQUMEPI-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.34
Rot. Bonds2

About 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione

3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione (PubChem CID 10711417) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione.

Molecular Properties

Compound Name3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
PubChem CID10711417
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
SMILESCc1c(C(=O)c2ccccc2)c2c(n1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15NO3/c1-12-16(19(23)13-8-4-3-5-9-13)17-18(22(12)2)21(25)15-11-7-6-10-14(15)20(17)24/h3-11H,1-2H3
InChIKeyBARICMTUQUMEPI-UHFFFAOYSA-N
XLogP3.34
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.34
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-5,6-dibromo-1,2-dimethylindole-4,7-dione
CID 142666976
3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid
CID 101113104
7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid
CID 14469025
1,2-dimethyl-3-(2-phenylpropyl)benzo[f]indole-4,9-dione
CID 14866756
3-benzoyl-1-(4-fluorophenyl)-2-phenylbenzo[f]indole-4,9-dione
CID 72702433
1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione
CID 71416415
methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate
CID 10828978
2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione
CID 71416396
6-benzoylnaphtho[2,3-a]indolizine-7,12-dione
CID 12067040
1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 18719873
2-benzoyl-9-oxofluorene-1-carboxylic acid
CID 165349284
3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
CID 72702296

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione?
The IUPAC name of 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione (CID 10711417) is 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione.
What is the SMILES notation for 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione?
The canonical SMILES for 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione is Cc1c(C(=O)c2ccccc2)c2c(n1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione?
The InChIKey is BARICMTUQUMEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-12-16(19(23)13-8-4-3-5-9-13)17-18(22(12)2)21(25)15-11-7-6-10-14(15)20(17)24/h3-11H,1-2H3.
What are the key properties of 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione?
3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione has a molecular weight of 329.36 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione is sourced from PubChem (CID 10711417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).