3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione

C17H11Br2NO3 — CID 142666976

IUPAC3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione
SMILESCc1c(C(=O)c2ccccc2)c2c(n1C)C(=O)C(Br)=C(Br)C2=O
InChIInChI=1S/C17H11Br2NO3/c1-8-10(15(21)9-6-4-3-5-7-9)11-14(20(8)2)17(23)13(19)12(18)16(11)22/h3-7H,1-2H3
InChIKeyOKPBLHQGYZKZSI-UHFFFAOYSA-N
MW437.09 g/mol
LogP3.94
Rot. Bonds2

About 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione

3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione (PubChem CID 142666976) has the molecular formula C17H11Br2NO3 and a molecular weight of 437.09 g/mol. Its IUPAC name is 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione.

Molecular Properties

Compound Name3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione
PubChem CID142666976
Molecular FormulaC17H11Br2NO3
Molecular Weight437.09 g/mol
Exact Mass434.91
IUPAC Name3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione
SMILESCc1c(C(=O)c2ccccc2)c2c(n1C)C(=O)C(Br)=C(Br)C2=O
InChIInChI=1S/C17H11Br2NO3/c1-8-10(15(21)9-6-4-3-5-7-9)11-14(20(8)2)17(23)13(19)12(18)16(11)22/h3-7H,1-2H3
InChIKeyOKPBLHQGYZKZSI-UHFFFAOYSA-N
XLogP3.94
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.09
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
CID 10711417
7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid
CID 14469025
1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 18719873
3-acetyl-1,2,5,6-tetramethylindole-4,7-dione
CID 101445822
diphenylmethanone;ethane
CID 158014879
1,5,6-trimethyl-4-oxo-2-phenylpyridine-3-carboxylate
CID 22159895
diphenylmethanone
CID 3102
(2-hydroxy-3,4,5,6-tetramethylphenyl)-phenylmethanone
CID 174405898
3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid
CID 101113104
3-benzoyl-4-ethyl-1,2-dimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 15110973
(4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
CID 7475283
(2-bromo-1-methyl-4-phenylpyrrol-3-yl)-phenylmethanone
CID 10688487

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione?
The IUPAC name of 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione (CID 142666976) is 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione.
What is the SMILES notation for 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione?
The canonical SMILES for 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione is Cc1c(C(=O)c2ccccc2)c2c(n1C)C(=O)C(Br)=C(Br)C2=O.
What is the InChIKey of 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione?
The InChIKey is OKPBLHQGYZKZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2NO3/c1-8-10(15(21)9-6-4-3-5-7-9)11-14(20(8)2)17(23)13(19)12(18)16(11)22/h3-7H,1-2H3.
What are the key properties of 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione?
3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione has a molecular weight of 437.09 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione is sourced from PubChem (CID 142666976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).