1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione

C24H20FN5O4 — CID 507935

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ncon3)ccc(F)c12
InChIInChI=1S/C24H20FN5O4/c1-14-12-29(23(32)15-5-3-2-4-6-15)9-10-30(14)24(33)21(31)17-11-26-20-16(22-27-13-34-28-22)7-8-18(25)19(17)20/h2-8,11,13-14,26H,9-10,12H2,1H3/t14-/m1/s1
InChIKeyPEBUJCZROOSWLW-CQSZACIVSA-N
MW461.45 g/mol
LogP2.91
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507935) has the molecular formula C24H20FN5O4 and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507935
Molecular FormulaC24H20FN5O4
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ncon3)ccc(F)c12
InChIInChI=1S/C24H20FN5O4/c1-14-12-29(23(32)15-5-3-2-4-6-15)9-10-30(14)24(33)21(31)17-11-26-20-16(22-27-13-34-28-22)7-8-18(25)19(17)20/h2-8,11,13-14,26H,9-10,12H2,1H3/t14-/m1/s1
InChIKeyPEBUJCZROOSWLW-CQSZACIVSA-N
XLogP2.91
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507935) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ncon3)ccc(F)c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is PEBUJCZROOSWLW-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20FN5O4/c1-14-12-29(23(32)15-5-3-2-4-6-15)9-10-30(14)24(33)21(31)17-11-26-20-16(22-27-13-34-28-22)7-8-18(25)19(17)20/h2-8,11,13-14,26H,9-10,12H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 461.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).