1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone

C15H20BrN3O — CID 166463445

IUPAC1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2Cc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C15H20BrN3O/c1-17-4-6-18(7-5-17)11-15(20)19-9-12-2-3-14(16)8-13(12)10-19/h2-3,8H,4-7,9-11H2,1H3
InChIKeyMTHJUVILWKPOMQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.54
Rot. Bonds2

About 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 166463445) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID166463445
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2Cc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C15H20BrN3O/c1-17-4-6-18(7-5-17)11-15(20)19-9-12-2-3-14(16)8-13(12)10-19/h2-3,8H,4-7,9-11H2,1H3
InChIKeyMTHJUVILWKPOMQ-UHFFFAOYSA-N
XLogP1.54
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone
CID 166407084
1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 137381844
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862066
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 68786097
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
2-(5-bromo-1,3-dihydroisoindol-2-yl)ethanol
CID 82164047
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
CID 122430084
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 29130129
6-bromo-2-methyl-3,4-dihydro-1H-isoquinoline
CID 53408381
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 166463445) is 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2Cc3ccc(Br)cc3C2)CC1.
What is the InChIKey of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MTHJUVILWKPOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-17-4-6-18(7-5-17)11-15(20)19-9-12-2-3-14(16)8-13(12)10-19/h2-3,8H,4-7,9-11H2,1H3.
What are the key properties of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 338.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 166463445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).