5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione

C21H24FN3O3+2 — CID 9325347

IUPAC5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(C[NH+]2CC[NH+](CN3C(=O)C(=O)c4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C21H22FN3O3/c1-28-17-5-2-15(3-6-17)13-23-8-10-24(11-9-23)14-25-19-7-4-16(22)12-18(19)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3/p+2
InChIKeyZYFPBUOMGVMYTH-UHFFFAOYSA-P
MW385.44 g/mol
LogP-0.70
Rot. Bonds5

About 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione

5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione (PubChem CID 9325347) has the molecular formula C21H24FN3O3+2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
PubChem CID9325347
Molecular FormulaC21H24FN3O3+2
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(C[NH+]2CC[NH+](CN3C(=O)C(=O)c4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C21H22FN3O3/c1-28-17-5-2-15(3-6-17)13-23-8-10-24(11-9-23)14-25-19-7-4-16(22)12-18(19)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3/p+2
InChIKeyZYFPBUOMGVMYTH-UHFFFAOYSA-P
XLogP-0.70
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione with MolForge

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Related Compounds

1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791
trifluoro-[(5-methoxy-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63702848
trifluoro-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63705188
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one
CID 9330473
potassium trifluoro-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63705187
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
N-(2,5-difluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130177
5-methoxy-1-(methoxymethyl)indole-2,3-dione
CID 129354242
1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione
CID 9320618
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9129968

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione (CID 9325347) is 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione is COc1ccc(C[NH+]2CC[NH+](CN3C(=O)C(=O)c4cc(F)ccc43)CC2)cc1.
What is the InChIKey of 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione?
The InChIKey is ZYFPBUOMGVMYTH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H22FN3O3/c1-28-17-5-2-15(3-6-17)13-23-8-10-24(11-9-23)14-25-19-7-4-16(22)12-18(19)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3/p+2.
What are the key properties of 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione?
5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione has a molecular weight of 385.44 g/mol, XLogP of -0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9325347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).