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

C17H19FN3O3+ — CID 9360915

IUPAC1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCN(C(=O)C3CC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C17H18FN3O3/c18-12-3-4-13-14(9-12)21(17(24)15(13)22)10-19-5-7-20(8-6-19)16(23)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2/p+1
InChIKeyPMTCRBACOWLXMV-UHFFFAOYSA-O
MW332.36 g/mol
LogP-0.55
Rot. Bonds3

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

1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione (PubChem CID 9360915) has the molecular formula C17H19FN3O3+ and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione
PubChem CID9360915
Molecular FormulaC17H19FN3O3+
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCN(C(=O)C3CC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C17H18FN3O3/c18-12-3-4-13-14(9-12)21(17(24)15(13)22)10-19-5-7-20(8-6-19)16(23)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2/p+1
InChIKeyPMTCRBACOWLXMV-UHFFFAOYSA-O
XLogP-0.55
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione with MolForge

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Related Compounds

1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione
CID 9193463
1-(2-cyclohexyl-2-oxoethyl)-6-fluoroindole-2,3-dione
CID 104751180
6-fluoro-1-(2-oxopropyl)indole-2,3-dione
CID 62024263
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
ethyl 1-[(6-fluoro-2,3-dioxoindol-1-yl)methyl]piperidine-4-carboxylate
CID 9281963
6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9279157
6-fluoro-1-(piperidin-4-ylmethyl)indole-2,3-dione
CID 84638791
1-(2-bromoprop-2-enyl)-6-fluoroindole-2,3-dione
CID 60872828
3-(6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide
CID 62325538
1-(2-cyclopropyl-2-oxoethyl)-4,6-difluoroindole-2,3-dione
CID 63915273
6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
CID 79361539
5-[(6-fluoro-2,3-dioxoindol-1-yl)methyl]furan-3-carboxylic acid
CID 62267814

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione?
The IUPAC name of 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione (CID 9360915) is 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione?
The canonical SMILES for 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione is O=C1C(=O)N(C[NH+]2CCN(C(=O)C3CC3)CC2)c2cc(F)ccc21.
What is the InChIKey of 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione?
The InChIKey is PMTCRBACOWLXMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN3O3/c18-12-3-4-13-14(9-12)21(17(24)15(13)22)10-19-5-7-20(8-6-19)16(23)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2/p+1.
What are the key properties of 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione?
1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione has a molecular weight of 332.36 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione is sourced from PubChem (CID 9360915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).