1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione

C21H22FN2O2+ — CID 9193463

IUPAC1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCC(Cc3ccccc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C21H21FN2O2/c22-17-6-7-18-19(13-17)24(21(26)20(18)25)14-23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2/p+1
InChIKeyQKZSMPQEGKQVNH-UHFFFAOYSA-O
MW353.42 g/mol
LogP1.85
Rot. Bonds4

About 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione

1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione (PubChem CID 9193463) has the molecular formula C21H22FN2O2+ and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione
PubChem CID9193463
Molecular FormulaC21H22FN2O2+
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCC(Cc3ccccc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C21H21FN2O2/c22-17-6-7-18-19(13-17)24(21(26)20(18)25)14-23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2/p+1
InChIKeyQKZSMPQEGKQVNH-UHFFFAOYSA-O
XLogP1.85
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione
CID 9360915
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7480002
2-(4-benzylpiperidin-2-yl)-5-fluoroisoindole-1,3-dione
CID 57173360
1-[[1-(bromomethyl)cyclopropyl]methyl]-6-fluoroindole-2,3-dione
CID 65008566
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911122
1-(2-cyclohexyl-2-oxoethyl)-6-fluoroindole-2,3-dione
CID 104751180
1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione
CID 2166080
6-fluoro-1-(2-oxopropyl)indole-2,3-dione
CID 62024263
5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 9325347
1-(2-bromoprop-2-enyl)-6-fluoroindole-2,3-dione
CID 60872828
6-fluoro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]indole-2,3-dione
CID 43210249

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione?
The IUPAC name of 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione (CID 9193463) is 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione?
The canonical SMILES for 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione is O=C1C(=O)N(C[NH+]2CCC(Cc3ccccc3)CC2)c2cc(F)ccc21.
What is the InChIKey of 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione?
The InChIKey is QKZSMPQEGKQVNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21FN2O2/c22-17-6-7-18-19(13-17)24(21(26)20(18)25)14-23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2/p+1.
What are the key properties of 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione?
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione has a molecular weight of 353.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione is sourced from PubChem (CID 9193463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).