3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione

C21H14BrNO3 — CID 72702296

IUPAC3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
SMILESCC(=O)c1c2c(n(-c3ccc(Br)cc3)c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14BrNO3/c1-11-17(12(2)24)18-19(23(11)14-9-7-13(22)8-10-14)21(26)16-6-4-3-5-15(16)20(18)25/h3-10H,1-2H3
InChIKeyXDAZGSOAGHJZJP-UHFFFAOYSA-N
MW408.25 g/mol
LogP4.53
Rot. Bonds2

About 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione

3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione (PubChem CID 72702296) has the molecular formula C21H14BrNO3 and a molecular weight of 408.25 g/mol. Its IUPAC name is 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione.

Molecular Properties

Compound Name3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
PubChem CID72702296
Molecular FormulaC21H14BrNO3
Molecular Weight408.25 g/mol
Exact Mass407.02
IUPAC Name3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
SMILESCC(=O)c1c2c(n(-c3ccc(Br)cc3)c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14BrNO3/c1-11-17(12(2)24)18-19(23(11)14-9-7-13(22)8-10-14)21(26)16-6-4-3-5-15(16)20(18)25/h3-10H,1-2H3
InChIKeyXDAZGSOAGHJZJP-UHFFFAOYSA-N
XLogP4.53
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 54.53
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

2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione
CID 71416396
[5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate
CID 102460167
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
CID 10711417
3-benzoyl-1-(4-fluorophenyl)-2-phenylbenzo[f]indole-4,9-dione
CID 72702433
2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione
CID 1072148
12-acetyl-2-ethylnaphtho[2,3-b]indolizine-6,11-dione
CID 7728366
3-acetyl-1-methylbenzo[f]indazole-4,9-dione
CID 101064119
11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione
CID 139833705
3,3-dimethyl-5-(4-methylphenyl)-2,4-dihydrobenzo[b]carbazole-1,6,11-trione
CID 72702672
1-[4-(4-chlorophenyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 71739648
1-(4-bromophenyl)indole-2,3-dione
CID 53359241

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione?
The IUPAC name of 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione (CID 72702296) is 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione.
What is the SMILES notation for 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione?
The canonical SMILES for 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione is CC(=O)c1c2c(n(-c3ccc(Br)cc3)c1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione?
The InChIKey is XDAZGSOAGHJZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO3/c1-11-17(12(2)24)18-19(23(11)14-9-7-13(22)8-10-14)21(26)16-6-4-3-5-15(16)20(18)25/h3-10H,1-2H3.
What are the key properties of 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione?
3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione has a molecular weight of 408.25 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione is sourced from PubChem (CID 72702296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).