1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C19H16FN3O3S — CID 45486592

IUPAC1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cccs2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C19H16FN3O3S/c20-13-3-1-4-14-16(13)12(11-21-14)17(24)19(26)23-8-6-22(7-9-23)18(25)15-5-2-10-27-15/h1-5,10-11,21H,6-9H2
InChIKeyICDXGHPNCSSAFK-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.54
Rot. Bonds3

About 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 45486592) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID45486592
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cccs2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C19H16FN3O3S/c20-13-3-1-4-14-16(13)12(11-21-14)17(24)19(26)23-8-6-22(7-9-23)18(25)15-5-2-10-27-15/h1-5,10-11,21H,6-9H2
InChIKeyICDXGHPNCSSAFK-UHFFFAOYSA-N
XLogP2.54
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 45486592) is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2cccs2)CC1)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is ICDXGHPNCSSAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-13-3-1-4-14-16(13)12(11-21-14)17(24)19(26)23-8-6-22(7-9-23)18(25)15-5-2-10-27-15/h1-5,10-11,21H,6-9H2.
What are the key properties of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 385.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 45486592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).