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

C19H16FN3O3S — CID 45486615

IUPAC1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccsc2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C19H16FN3O3S/c20-14-2-1-3-15-16(14)13(10-21-15)17(24)19(26)23-7-5-22(6-8-23)18(25)12-4-9-27-11-12/h1-4,9-11,21H,5-8H2
InChIKeyVVIOIDFZAXDQCH-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.54
Rot. Bonds3

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

1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 45486615) 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-3-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID45486615
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccsc2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C19H16FN3O3S/c20-14-2-1-3-15-16(14)13(10-21-15)17(24)19(26)23-7-5-22(6-8-23)18(25)12-4-9-27-11-12/h1-4,9-11,21H,5-8H2
InChIKeyVVIOIDFZAXDQCH-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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Related Compounds

2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-(1H-indol-3-yl)-2-[2-(thiophen-2-yl)acetamido]propanamido]propanamido]pentanoyl]pyrrolidin-2-yl]formamido}pentanamido]butanediamide
CID 117072558
Piperazine, 1-(1H-indol-3-yloxoacetyl)-4-phenyl-
CID 3054779
3-(1-methyl-1H-indol-3-yl)-4-(thiophen-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327668
Pyrrolopyridine, 13
CID 16719973
Pyrrolopyridine, 15
CID 16719976
N-(pyridin-2-ylmethyl)-2-(2-thien-2-yl-1H-indol-1-yl)acetamide
CID 46275360
1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506237
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
CID 507809
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507811

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 45486615) is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccsc2)CC1)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is VVIOIDFZAXDQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-14-2-1-3-15-16(14)13(10-21-15)17(24)19(26)23-7-5-22(6-8-23)18(25)12-4-9-27-11-12/h1-4,9-11,21H,5-8H2.
What are the key properties of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-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-3-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 45486615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).