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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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).