[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone

C18H22BrN5O — CID 22573969

IUPAC[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(CC3=NCCN3)c3cc(Br)ccc23)CC1
InChIInChI=1S/C18H22BrN5O/c1-22-6-8-23(9-7-22)18(25)15-11-24(12-17-20-4-5-21-17)16-10-13(19)2-3-14(15)16/h2-3,10-11H,4-9,12H2,1H3,(H,20,21)
InChIKeyZCCNTGBLJWQVIW-UHFFFAOYSA-N
MW404.31 g/mol
LogP1.79
Rot. Bonds3

About [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone

[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22573969) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID22573969
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(CC3=NCCN3)c3cc(Br)ccc23)CC1
InChIInChI=1S/C18H22BrN5O/c1-22-6-8-23(9-7-22)18(25)15-11-24(12-17-20-4-5-21-17)16-10-13(19)2-3-14(15)16/h2-3,10-11H,4-9,12H2,1H3,(H,20,21)
InChIKeyZCCNTGBLJWQVIW-UHFFFAOYSA-N
XLogP1.79
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 22573969) is [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(CC3=NCCN3)c3cc(Br)ccc23)CC1.
What is the InChIKey of [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZCCNTGBLJWQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O/c1-22-6-8-23(9-7-22)18(25)15-11-24(12-17-20-4-5-21-17)16-10-13(19)2-3-14(15)16/h2-3,10-11H,4-9,12H2,1H3,(H,20,21).
What are the key properties of [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 404.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22573969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).