4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

C20H18BrClFN3O2 — CID 55464560

IUPAC4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(Cc3c(F)cccc3Cl)CC2)c2cccc(Br)c21
InChIInChI=1S/C20H18BrClFN3O2/c21-14-3-1-6-17-18(14)19(27)20(28)26(17)12-25-9-7-24(8-10-25)11-13-15(22)4-2-5-16(13)23/h1-6H,7-12H2
InChIKeyFMRHHHLYGWJCED-UHFFFAOYSA-N
MW466.74 g/mol
LogP3.55
Rot. Bonds4

About 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 55464560) has the molecular formula C20H18BrClFN3O2 and a molecular weight of 466.74 g/mol. Its IUPAC name is 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID55464560
Molecular FormulaC20H18BrClFN3O2
Molecular Weight466.74 g/mol
Exact Mass465.03
IUPAC Name4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(Cc3c(F)cccc3Cl)CC2)c2cccc(Br)c21
InChIInChI=1S/C20H18BrClFN3O2/c21-14-3-1-6-17-18(14)19(27)20(28)26(17)12-25-9-7-24(8-10-25)11-13-15(22)4-2-5-16(13)23/h1-6H,7-12H2
InChIKeyFMRHHHLYGWJCED-UHFFFAOYSA-N
XLogP3.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.74
LogP ≤ 53.55
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
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 171701588
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 60622977
4-bromo-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782748
1-[(2-bromo-6-fluorophenyl)methyl]pyrrolidine
CID 70699630
2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 17023423
4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione
CID 34853456
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (CID 55464560) is 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2CCN(Cc3c(F)cccc3Cl)CC2)c2cccc(Br)c21.
What is the InChIKey of 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is FMRHHHLYGWJCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClFN3O2/c21-14-3-1-6-17-18(14)19(27)20(28)26(17)12-25-9-7-24(8-10-25)11-13-15(22)4-2-5-16(13)23/h1-6H,7-12H2.
What are the key properties of 4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 466.74 g/mol, XLogP of 3.55, 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-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 55464560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).