2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one

C22H18BrN3O3 — CID 52900337

IUPAC2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
SMILESCC(=O)N1CCc2cc(C(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)ccc21
InChIInChI=1S/C22H18BrN3O3/c1-14(27)25-11-10-16-12-17(4-8-20(16)25)21(28)13-26-22(29)9-7-19(24-26)15-2-5-18(23)6-3-15/h2-9,12H,10-11,13H2,1H3
InChIKeyVSQYEQSWRVIENE-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.46
Rot. Bonds4

About 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one

2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one (PubChem CID 52900337) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
PubChem CID52900337
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
SMILESCC(=O)N1CCc2cc(C(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)ccc21
InChIInChI=1S/C22H18BrN3O3/c1-14(27)25-11-10-16-12-17(4-8-20(16)25)21(28)13-26-22(29)9-7-19(24-26)15-2-5-18(23)6-3-15/h2-9,12H,10-11,13H2,1H3
InChIKeyVSQYEQSWRVIENE-UHFFFAOYSA-N
XLogP3.46
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-bromophenyl)-2-[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyridazin-3-one
CID 16884851
6-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7663524
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
1-[1-(4-bromobenzoyl)-2,3-dihydroindol-5-yl]ethanone
CID 110737345
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(3,4-dimethylphenyl)pyridazin-3-one
CID 7666246
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 20866210
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347038
2-[2-oxo-2-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-6-phenylpyridazin-3-one
CID 55873032
1-acetyl-N-[1-(3-bromophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 55577789
1-acetyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 30886490
N-(4-bromo-2-fluorophenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 46923283
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 25348269

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one (CID 52900337) is 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one is CC(=O)N1CCc2cc(C(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)ccc21.
What is the InChIKey of 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one?
The InChIKey is VSQYEQSWRVIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-14(27)25-11-10-16-12-17(4-8-20(16)25)21(28)13-26-22(29)9-7-19(24-26)15-2-5-18(23)6-3-15/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one?
2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one has a molecular weight of 452.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one is sourced from PubChem (CID 52900337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).