4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

C21H22BrN3O2 — CID 35943804

IUPAC4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)C(=O)c3c(Br)cccc32)CC1
InChIInChI=1S/C21H22BrN3O2/c1-15-5-2-3-6-16(15)13-23-9-11-24(12-10-23)14-25-18-8-4-7-17(22)19(18)20(26)21(25)27/h2-8H,9-14H2,1H3
InChIKeyLUTPGIJBXKKRRA-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.06
Rot. Bonds4

About 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 35943804) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID35943804
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)C(=O)c3c(Br)cccc32)CC1
InChIInChI=1S/C21H22BrN3O2/c1-15-5-2-3-6-16(15)13-23-9-11-24(12-10-23)14-25-18-8-4-7-17(22)19(18)20(26)21(25)27/h2-8H,9-14H2,1H3
InChIKeyLUTPGIJBXKKRRA-UHFFFAOYSA-N
XLogP3.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione
CID 18275178
5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9171044
4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 55464560
1-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 9282637
(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171115
4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione
CID 34853456
1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 31131755
4-bromo-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782748
N-(2-bromophenyl)-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 17217595
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9244826
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione
CID 65014892

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (CID 35943804) is 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is Cc1ccccc1CN1CCN(CN2C(=O)C(=O)c3c(Br)cccc32)CC1.
What is the InChIKey of 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is LUTPGIJBXKKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-15-5-2-3-6-16(15)13-23-9-11-24(12-10-23)14-25-18-8-4-7-17(22)19(18)20(26)21(25)27/h2-8H,9-14H2,1H3.
What are the key properties of 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 428.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 35943804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).