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

C19H17BrFN3O2 — CID 3658866

IUPAC5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C19H17BrFN3O2/c20-13-1-6-17-16(11-13)18(25)19(26)24(17)12-22-7-9-23(10-8-22)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2
InChIKeyAFQBAFLPSMXEGX-UHFFFAOYSA-N
MW418.27 g/mol
LogP2.90
Rot. Bonds3

About 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione

5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 3658866) has the molecular formula C19H17BrFN3O2 and a molecular weight of 418.27 g/mol. Its IUPAC name is 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID3658866
Molecular FormulaC19H17BrFN3O2
Molecular Weight418.27 g/mol
Exact Mass417.05
IUPAC Name5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C19H17BrFN3O2/c20-13-1-6-17-16(11-13)18(25)19(26)24(17)12-22-7-9-23(10-8-22)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2
InChIKeyAFQBAFLPSMXEGX-UHFFFAOYSA-N
XLogP2.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 52.90
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

1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
CID 3658867
3-(3-bromophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1239300
5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110839302
6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 55681446
5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
CID 4006529
5-morpholin-4-ylsulfonyl-1-[(4-phenylpiperazin-1-yl)methyl]indole-2,3-dione
CID 3283445
3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1281804
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
1-[(5-bromo-2-fluorophenyl)methyl]-5-fluoroindole-2,3-dione
CID 28549088
5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 4159546
5-bromo-1-[(2,3-difluorophenyl)methyl]indole-2,3-dione
CID 43658958
5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione
CID 18281973

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione (CID 3658866) is 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is AFQBAFLPSMXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O2/c20-13-1-6-17-16(11-13)18(25)19(26)24(17)12-22-7-9-23(10-8-22)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2.
What are the key properties of 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione?
5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 418.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 3658866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).