1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C24H21FN6O4 — CID 507977

IUPAC1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESNCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C24H21FN6O4/c25-17-7-6-15(22-28-18(12-26)35-29-22)20-19(17)16(13-27-20)21(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,13,27H,8-12,26H2
InChIKeyFATKCOHAJVBZRJ-UHFFFAOYSA-N
MW476.47 g/mol
LogP1.98
Rot. Bonds5

About 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 507977) has the molecular formula C24H21FN6O4 and a molecular weight of 476.47 g/mol. Its IUPAC name is 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID507977
Molecular FormulaC24H21FN6O4
Molecular Weight476.47 g/mol
Exact Mass476.16
IUPAC Name1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESNCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C24H21FN6O4/c25-17-7-6-15(22-28-18(12-26)35-29-22)20-19(17)16(13-27-20)21(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,13,27H,8-12,26H2
InChIKeyFATKCOHAJVBZRJ-UHFFFAOYSA-N
XLogP1.98
TPSA138.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507847
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-N-(4,5-dihydrothiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
CID 507857
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-pyridyl)-1H-indole-7-carboxamide
CID 507860
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-fluoro-7-(1H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507867
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(1H-tetrazol-5-yl)-1H-indole-7-carboxamide
CID 507869
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507871

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 507977) is 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is NCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1.
What is the InChIKey of 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is FATKCOHAJVBZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O4/c25-17-7-6-15(22-28-18(12-26)35-29-22)20-19(17)16(13-27-20)21(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,13,27H,8-12,26H2.
What are the key properties of 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 476.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 507977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).