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

C19H16FN3O4 — CID 506359

IUPAC1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccco2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C19H16FN3O4/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
InChIKeyCTHYUORXLXOKGR-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.07
Rot. Bonds3

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

1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 506359) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID506359
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccco2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C19H16FN3O4/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
InChIKeyCTHYUORXLXOKGR-UHFFFAOYSA-N
XLogP2.07
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.07
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

(R)-N-Methyl-2-(3-((Quinoxalin-6-Ylamino)methyl)furan-2-Carbonyl)-2,3,4,9-Tetrahydro-1h-Pyrido[3,4-B]indole-3-Carboxamide
CID 71656932
N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid
CID 449500
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indole-2,3-dione
CID 23647542
furan-2-yl(1H-indol-3-yl)methanone
CID 958611
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1H-indol-3-yl]ethane-1,2-dione
CID 506246
1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507819
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-oxazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507881
1-(4-benzoylpiperazin-1-yl)-2-[7-(3-furyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280191
5-{4-[4-(5-Fluoro-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide
CID 11316467
2-(1H-indol-3-yl)-2-oxo-N-(2-phenoxyethyl)acetamide
CID 2227674
1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 1932249
2-(2-Furoyl)-1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 4917368

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 506359) is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccco2)CC1)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is CTHYUORXLXOKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/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-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 369.35 g/mol, XLogP of 2.07, 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-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 506359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).