1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone

C15H18BrN3O — CID 137381844

IUPAC1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)n2ccc3ccc(Br)cc32)CC1
InChIInChI=1S/C15H18BrN3O/c1-17-6-8-18(9-7-17)11-15(20)19-5-4-12-2-3-13(16)10-14(12)19/h2-5,10H,6-9,11H2,1H3
InChIKeyNLCNBDLSFCFOFF-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.29
Rot. Bonds2

About 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 137381844) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID137381844
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)n2ccc3ccc(Br)cc32)CC1
InChIInChI=1S/C15H18BrN3O/c1-17-6-8-18(9-7-17)11-15(20)19-5-4-12-2-3-13(16)10-14(12)19/h2-5,10H,6-9,11H2,1H3
InChIKeyNLCNBDLSFCFOFF-UHFFFAOYSA-N
XLogP2.29
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 137381844) is 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)n2ccc3ccc(Br)cc32)CC1.
What is the InChIKey of 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NLCNBDLSFCFOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-17-6-8-18(9-7-17)11-15(20)19-5-4-12-2-3-13(16)10-14(12)19/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 336.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 137381844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).