1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

C15H16FN3O2 — CID 44595830

IUPAC1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C15H16FN3O2/c1-18-4-6-19(7-5-18)15(21)14(20)12-9-17-13-3-2-10(16)8-11(12)13/h2-3,8-9,17H,4-7H2,1H3
InChIKeyNFFYLGGKNDLSQT-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.26
Rot. Bonds2

About 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 44595830) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID44595830
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C15H16FN3O2/c1-18-4-6-19(7-5-18)15(21)14(20)12-9-17-13-3-2-10(16)8-11(12)13/h2-3,8-9,17H,4-7H2,1H3
InChIKeyNFFYLGGKNDLSQT-UHFFFAOYSA-N
XLogP1.26
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 113208063
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 113208075
1-(5-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 113208080
1-(6-fluoro-1H-indol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 113208548
1-[4-(5-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 113205617
2-(5-fluoro-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110700238
3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile
CID 44595692
1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione
CID 166251068
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
(5-fluoro-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 24824341
5-fluoro-1H-indole-3-carbonyl iodide
CID 166942307
1-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 113208208

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 44595830) is 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is CN1CCN(C(=O)C(=O)c2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is NFFYLGGKNDLSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-18-4-6-19(7-5-18)15(21)14(20)12-9-17-13-3-2-10(16)8-11(12)13/h2-3,8-9,17H,4-7H2,1H3.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 289.31 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 44595830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).